56588861 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 8 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 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 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 17 17 18 19 19 19 20 20 21 21 22 23 25 26 27 27 28 28 29 29 30 30 31 31 32 33 33 34 34 35 35 35 36 36 36 37 16 23 35 24 36 26 32 22 24 13 16 19 12 15 22 10 12 14 11 16 13 18 17 38 39 15 20 21 18 24 40 26 41 42 23 43 25 44 27 25 45 28 29 30 31 46 33 47 34 48 32 49 50 37 51 37 52 53 54 55 56 57 58 59 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 2 1 1 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 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 4.9754 6.5112 7.9643 2.2079 10.4241 9.4643 4.7024 8.7013 7.0983 6.2323 6.2323 7.9643 5.286 7.3075 8.2962 5.286 7.9643 7.0983 3.7024 6.6867 8.7327 9.6798 7.1014 8.4643 8.1313 3.2024 10.3477 3.6092 10.037 11.3262 2.866 2 10.7049 11.994 6.9152 8.4643 11.6834 5.5371 4.7487 7.0983 3.1198 3.8101 6.0709 9.3501 8.3861 4.2156 9.4303 11.5188 2.9308 1.4336 10.5122 12.6007 6.3481 7.1657 7.4824 9.0012 8.7743 7.9274 12.0974 -0.5686 -3.37 3.4187 2.1572 0.8936 2.5527 1.1867 0.0196 0.1867 0.6867 1.6867 0.6867 1.9914 -0.7852 -0.8882 0.3819 1.6867 2.1867 1.1867 -1.6139 -1.8272 0.2258 -2.5627 2.5527 -2.6701 2.0527 -0.5185 2.9662 -1.469 -0.3123 3.6354 3.1354 -2.2133 -1.0566 -4.2847 4.2847 -2.0071 2.5583 2.3006 2.8067 0.9746 0.5761 -1.5425 -1.8843 -3.2353 3.0951 -1.5969 0.277 4.252 3.3875 -2.8026 -0.9287 -4.5352 -4.8519 -4.0342 3.9747 4.8217 4.5947 -2.4686 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 8 8 9 9 9 10 11 12 14 14 15 17 20 21 23 26 27 27 28 29 30 31 33 34 26 32 12 15 10 12 14 11 18 17 15 20 21 18 23 25 25 28 29 30 31 33 34 32 37 37 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 890 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 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 00000371E07B3800000000000000000000000000000162C480003060C000000000005801FE00001E00000000000C0CE19E0632CEF30C1440A803ADF2DC00828820252220089821BE6CD80E26FAC4B5BB8739A8E6C611D8E9C7BCD9F39EC8400340001200009080068000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 6-benzoyl-2-(2-furylmethyl)-9-methoxy-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-benzoyl-2-(2-furanylmethyl)-9-methoxy-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 6-benzoyl-2-(furan-2-ylmethyl)-9-methoxy-1-oxo-3<I>H</I>-pyrrolo[3,4-c]carbazole-5-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 6-benzoyl-2-(furan-2-ylmethyl)-9-methoxy-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-(furan-2-ylmethyl)-9-methoxy-1-oxidanylidene-6-(phenylcarbonyl)-3H-pyrrolo[3,4-c]carbazole-5-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-benzoyl-2-(2-furfuryl)-1-keto-9-methoxy-3H-pyrrolo[3,4-c]carbazole-5-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H22N2O6/c1-35-19-10-11-23-21(14-19)25-24-18(15-30(28(24)33)16-20-9-6-12-37-20)13-22(29(34)36-2)26(25)31(23)27(32)17-7-4-3-5-8-17/h3-14H,15-16H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XXUKARHTFYTICH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 494.14778643 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H22N2O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 494.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=C1)N(C3=C(C=C4CN(C(=O)C4=C23)CC5=CC=CO5)C(=O)OC)C(=O)C6=CC=CC=C6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=C1)N(C3=C(C=C4CN(C(=O)C4=C23)CC5=CC=CO5)C(=O)OC)C(=O)C6=CC=CC=C6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 91 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 494.14778643 37 0 0 0 0 0 0 0 1 -1