16667410 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 12 13 13 14 14 15 15 15 16 16 32 17 30 31 8 12 22 10 11 23 7 8 9 10 18 19 11 12 13 20 21 15 14 16 24 17 25 26 27 28 17 29 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 2.819 0 3.319 3.5047 6.0321 4.0047 4.6897 4.3137 3.0047 5.7102 5.3291 2.6957 2.3197 1.6803 5.6271 1.2992 0.9773 4.1597 4.916 5.7286 6.3239 3.5047 6.638 2.5181 1.4955 6.219 5.8119 5.0353 0.8861 3.8559 2.7821 3.819 0 7.1209 2.5612 8.0334 6.9092 6.4946 5.7098 7.4456 6.4946 5.9186 7.6779 7.4456 5.7098 7.6779 8.6324 5.9186 6.9092 5.3881 5.1326 5.2988 5.8307 8.6534 7.0404 5.1224 8.2697 8.4477 9.2243 8.8172 5.4562 2.8712 2.8712 0 8 8 8 8 8 4 4 6 6 9 8 12 8 9 12 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 478 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0733000040000000000000000000000000100000000204000000000000040000000001E00100800000C0CC18004020002C000008802A45240008000002002000808800800480800000080000400000090008881C20000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-7-one;hydrate;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-7-one;hydrate;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-7-one;hydrate;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-7-one;hydrate;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-7-one;hydrate;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-methyl-2,3,4,9-tetrahydro-beta-carbolin-7-one;hydrate;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H12N2O.ClH.H2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12;;/h2-3,6,13-14H,4-5H2,1H3;1H;1H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 URBNXQSZWRVVSQ-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 254.0822054 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H15ClN2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 254.71 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C2C(=C3C=CC(=O)C=C3N2)CCN1.O.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C2C(=C3C=CC(=O)C=C3N2)CCN1.O.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 42.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 254.0822054 17 0 0 0 0 0 0 0 3 -1