6736 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 2 3 4 4 5 6 6 7 7 8 8 8 9 9 10 3 5 11 3 4 6 7 5 8 12 9 13 10 14 15 16 17 10 18 19 1 1 1 1 1 2 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 4.6783 5.2619 2.866 2.866 4.9889 2 2 4.8709 5.8819 2.866 2.866 5.5783 5.1815 4.3996 1.4631 1.4631 -0.9853 0.3194 -0.6806 0.6241 -0.1806 0.8194 -1.1806 1.5747 0.3194 -0.6806 -1.5747 -0.1806 1.4394 -1.8006 1.382 2.164 1.7673 0.6294 -0.9906 8 8 8 8 8 8 8 8 8 8 1 1 2 2 2 3 4 6 7 9 3 5 3 4 6 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 00000371C072000000000000000000000000000000016000000030000000000000005801F000001C00100000000C08C11E043EC0F2C99000A0033467440082802031022008D9A03864980820E2C09191842008609000C8C8071080C00E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-1H-indole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-1H-indole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-1<I>H</I>-indole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-1H-indole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-1H-indole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 skatole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZFRKQXVRDFCRJG-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 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=CNC2=CC=CC=C12 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CNC2=CC=CC=C12 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