7224 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 8 9 9 10 2 4 11 3 6 5 7 5 8 12 9 13 10 14 15 16 17 10 18 19 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 4.6783 3.732 3.732 5.2619 4.6783 2.866 2.866 6.2619 2 2 4.8709 4.8709 2.866 2.866 6.2619 6.8819 6.2619 1.4631 1.4631 -0.6077 -0.303 0.697 0.197 1.0018 -0.803 1.197 0.197 -0.303 0.697 -1.197 1.5911 -1.423 1.817 -0.423 0.197 0.817 -0.613 1.007 8 8 8 8 8 8 8 8 8 8 1 1 2 2 3 3 4 6 7 9 2 4 3 6 5 7 5 9 10 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 122 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C072000000000000000000000000000000016000000030000000000000005801F000001C00100000000C08811E0032C0F2C99000A003246244008280202102200899203064980820E2C09191842008609000C8C8071080800E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-1H-indole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-1H-indole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-1<I>H</I>-indole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-1H-indole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-1H-indole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-1H-indole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BHNHHSOHWZKFOX-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 131.073499291 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H9N Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 131.17 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=CC=CC=C2N1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=CC=CC=C2N1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 15.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 131.073499291 10 0 0 0 0 0 0 0 1 -1