40911229 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 17 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 2 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 17 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 29 29 29 31 31 31 23 18 29 17 18 30 31 30 9 10 17 11 16 36 11 15 32 13 18 33 12 13 14 34 35 16 19 21 22 20 23 24 37 25 38 26 39 27 40 41 42 25 43 44 28 45 28 46 30 47 48 49 50 51 52 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 9 7 11 15 32 1 1 10 7 13 18 33 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 9.6814 7.0864 8.3374 8.378 8.5195 6.8661 7.0547 4.5274 6.3518 6.7328 5.3364 5.0274 5.7123 4.0274 6.6498 3.7183 8.0321 7.3991 3.3424 2.7029 7.6255 5.9721 8.704 2.3219 2 7.9235 6.2701 7.2458 7.7527 7.5438 8.8175 6.957 7.3395 5.1824 5.9387 4.5274 3.5408 2.5182 8.0456 5.3672 8.1795 8.9385 1.9088 1.394 8.5284 5.8499 7.2903 8.1658 8.215 9.4093 9.0022 8.2256 -1.4816 -3.8506 -0.0005 -2.6966 3.6418 4.1579 -1.1644 -0.0402 -0.3957 -2.155 -0.628 -1.579 -2.3638 -1.579 0.5589 -0.628 -0.9527 -2.9008 -2.3638 -0.3957 0.7781 1.2942 -1.6933 -2.155 -1.1644 1.7326 2.2488 2.468 -4.5963 3.4226 4.5963 -0.261 -2.0273 -2.6855 -2.941 0.5798 -2.9512 0.1961 0.3221 1.1583 -2.0238 -2.2672 -2.6174 -1.0332 1.8686 2.7047 -5.0094 -5.0587 -4.1832 4.4116 5.1882 4.7811 8 8 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 11 12 14 14 15 15 16 19 20 21 22 24 26 27 11 16 15 18 12 14 16 19 21 22 20 24 25 26 27 25 28 28 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 696 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000400000000000000000000000001600000003C608000000000005801F400001E02100000000C2BC19E4632C8F3C99400A80325F25C00828020250220089921B86CD84A66F2C0B5B9D5310864D601D8E98798D9F39EC0000000000200008000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (1R,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,3S)-2-(2-chloro-1-oxoethyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (1<I>R</I>,3<I>S</I>)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (1R,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (1R,3S)-2-(2-chloranylethanoyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,3S)-1-(4-carbomethoxyphenyl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydro-beta-carboline-3-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H21ClN2O5/c1-30-22(28)14-9-7-13(8-10-14)21-20-16(15-5-3-4-6-17(15)25-20)11-18(23(29)31-2)26(21)19(27)12-24/h3-10,18,21,25H,11-12H2,1-2H3/t18-,21+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TXJZRSRTYPUYRW-GHTZIAJQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 440.1138995 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H21ClN2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 440.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C1CC2=C(C(N1C(=O)CCl)C3=CC=C(C=C3)C(=O)OC)NC4=CC=CC=C24 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)[C@@H]1CC2=C([C@H](N1C(=O)CCl)C3=CC=C(C=C3)C(=O)OC)NC4=CC=CC=C24 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 88.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 440.1138995 31 2 2 0 0 0 0 0 1 -1