1.0 2016-09-30 22:31:08 UTC 2020-04-22 15:03:43 UTC BMDB0000466 BMDB00466 3-Methylindole 3-Methyl-4,5-benzopyrrole beta-Methylindole Skatol b-Methylindole Β-methylindole 3-Methyl-1H-indole 3-MI Scatole Skatole 3 Methylindole 3-Methylindole C9H9N 131.1745 131.073499293 3-methyl-1H-indole scatole 83-34-1 CC1=CNC2=C1C=CC=C2 InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3 ZFRKQXVRDFCRJG-UHFFFAOYSA-N belongs to the class of organic compounds known as 3-methylindoles. These are aromatic heterocyclic compounds that contain an indole moiety substituted at the 3-position with a methyl group. Organic compounds Organoheterocyclic compounds Indoles and derivatives Indoles 3-methylindoles Azacyclic compounds Benzenoids Heteroaromatic compounds Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Substituted pyrroles 3-methylindole Aromatic heteropolycyclic compound Azacycle Benzenoid Heteroaromatic compound Hydrocarbon derivative Organic nitrogen compound Organonitrogen compound Organopnictogen compound Pyrrole Substituted pyrrole Aromatic heteropolycyclic compounds a small molecule methylindole Solid melting_point 97.5 °C water_solubility 0.498 mg/mL logp 2.6 HANSCH,C ET AL. (1995) logp 2.58 ALOGPS logs -1.63 ALOGPS logp 2.59 ChemAxon pka_strongest_acidic 17.48 ChemAxon iupac 3-methyl-1H-indole ChemAxon average_mass 131.1745 ChemAxon mono_mass 131.073499293 ChemAxon smiles CC1=CNC2=C1C=CC=C2 ChemAxon formula C9H9N ChemAxon inchi InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3 ChemAxon inchikey ZFRKQXVRDFCRJG-UHFFFAOYSA-N ChemAxon polar_surface_area 15.79 ChemAxon refractivity 42.19 ChemAxon polarizability 14.95 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 0 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::NmrTwoD 1325 Specdb::EiMs 1920 Specdb::MsMs 674 Specdb::MsMs 675 Specdb::MsMs 676 Specdb::MsMs 4083 Specdb::MsMs 11276 Specdb::MsMs 11277 Specdb::MsMs 11278 Specdb::MsMs 17948 Specdb::MsMs 17949 Specdb::MsMs 17950 Specdb::MsMs 439754 Specdb::MsMs 2723963 Specdb::MsMs 2723964 Specdb::MsMs 2723965 Specdb::MsMs 2954697 Specdb::MsMs 2954698 Specdb::MsMs 2954699 Specdb::MsIr 543 Specdb::MsIr 544 Specdb::MsIr 545 Specdb::NmrOneD 1381 Specdb::NmrOneD 3990 Specdb::NmrOneD 4275 Specdb::NmrOneD 144070 Specdb::NmrOneD 144071 Specdb::NmrOneD 144072 Specdb::NmrOneD 144073 Specdb::NmrOneD 144074 Specdb::NmrOneD 144075 Specdb::NmrOneD 144076 Specdb::NmrOneD 144077 Specdb::NmrOneD 144078 Specdb::NmrOneD 144079 Specdb::NmrOneD 144080 Specdb::NmrOneD 144081 Specdb::NmrOneD 144082 Specdb::NmrOneD 144083 Specdb::NmrOneD 144084 Specdb::NmrOneD 144085 Specdb::NmrOneD 144086 Specdb::NmrOneD 144087 Specdb::NmrOneD 144088 Specdb::NmrOneD 144089 Specdb::CMs 5848 Specdb::CMs 28937 Specdb::CMs 99571 Specdb::CMs 132503 Specdb::CMs 140237 C08313 6480 FDB004302 6736 C00001430 9171 SKATOLE Skatole 5453 Xu, Jianguo; Xu, Lili; Shi, Hongxin. Synthesis of 3-methylindole and its new purification method. Huagong Shengchan Yu Jishu (2005), 12(4), 12-14.