66501647 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 53 54 55 56 57 58 59 60 61 62 8 8 8 7 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 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 1 1 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 13 13 13 14 14 15 15 15 16 16 18 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 30 30 31 31 32 33 33 34 35 35 35 17 19 32 35 7 9 10 12 18 46 17 19 24 12 15 36 9 11 16 37 38 39 13 17 40 12 14 19 41 42 18 20 43 44 45 22 23 21 25 47 26 48 27 49 28 50 30 31 26 51 52 29 53 29 54 55 32 56 33 57 34 34 58 59 60 61 62 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 7 4 12 15 36 3 1 8 9 11 16 37 3 1 10 4 13 17 40 3 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 53 54 55 56 57 58 59 60 61 62 8.6771 10.0964 11.6888 7.0547 4.5274 9.6419 6.3518 5.7123 6.7328 8.0321 5.0274 5.3364 8.4353 4.0274 6.6498 5.3923 8.7778 3.7183 9.4302 3.3424 2.7029 4.4118 6.0528 10.557 2.3219 2 4.0919 5.7328 4.7524 10.6653 11.3637 11.5804 12.2788 12.3872 12.6039 6.957 6.1227 6.7513 7.3466 7.8739 8.5618 7.8449 7.2416 6.8345 6.058 4.5274 3.5408 2.5182 4.0023 6.6607 1.9088 1.394 3.484 6.1423 4.554 10.1652 11.2965 12.779 12.9546 12.3539 13.1713 12.8539 -0.3146 2.9067 -1.611 1.1349 2.2591 1.1837 1.9036 -0.0645 0.1443 1.3466 0.7203 1.6713 2.2617 0.7203 2.8582 -1.0119 0.6803 1.6713 2.161 -0.0645 1.9036 -1.2085 -1.7627 0.7804 0.1443 1.1349 -2.1559 -2.7101 -2.9067 -0.2137 1.3713 -0.6169 0.9681 -0.026 -2.0142 2.0383 -0.5292 -0.4755 0.0564 0.7471 2.8686 2.451 2.6734 3.45 3.0429 2.8791 -0.6519 2.4954 -0.7429 -1.6408 -0.3181 1.2661 -2.2778 -3.1756 -3.4941 -0.58 1.9877 1.3345 -0.276 -2.5816 -2.2642 -1.4468 8 8 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 8 10 11 11 14 14 16 16 18 20 21 22 23 24 24 25 27 28 30 31 32 33 12 18 15 16 4 12 14 18 20 22 23 21 25 26 27 28 30 31 26 29 29 32 33 34 34 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 798 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000000000000000000000000000000162C000003C60C100000000005801F400001E00100000000D2CC19E0632C6F3C99400A80325725400828820212220089921BE6C980C66FAC4F1BB94302866D439C8E80795D0C30E80000002000200000000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3-methoxyphenyl)-3-(1-methyl-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3-methoxyphenyl)-3-(1-methyl-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3-methoxyphenyl)-3-(1-methyl-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3-methoxyphenyl)-3-(1-methyl-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3-methoxyphenyl)-3-(1-methyl-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3-methoxyphenyl)-3-(1-methyl-4-phenyl-1,3,4,9-tetrahydro-beta-carbolin-2-yl)pyrrolidine-2,5-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H27N3O3/c1-18-28-27(22-13-6-7-14-24(22)30-28)23(19-9-4-3-5-10-19)17-31(18)25-16-26(33)32(29(25)34)20-11-8-12-21(15-20)35-2/h3-15,18,23,25,30H,16-17H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GDHWLACJRYKYQC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 465.20524173 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H27N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 465.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C2=C(C(CN1C3CC(=O)N(C3=O)C4=CC(=CC=C4)OC)C5=CC=CC=C5)C6=CC=CC=C6N2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C2=C(C(CN1C3CC(=O)N(C3=O)C4=CC(=CC=C4)OC)C5=CC=CC=C5)C6=CC=CC=C6N2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 65.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 465.20524173 35 3 0 3 0 0 0 0 1 -1