65914 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 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 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 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 10 11 11 12 12 13 14 14 15 15 16 17 18 20 20 20 21 21 21 22 22 23 23 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 30 17 21 15 25 19 20 19 9 10 31 13 16 8 9 11 10 12 16 14 13 15 17 32 19 18 33 34 35 36 18 37 23 24 38 22 39 40 26 27 41 42 43 44 45 46 47 48 49 28 50 29 51 30 52 30 53 54 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 5.2904 9.6876 12.0128 10.7212 8.1621 10.6895 8.6621 7.6621 8.9712 7.3531 9.3471 6.9772 10.3676 6.3377 9.0271 9.9866 5.9567 5.6348 11.0339 12.6791 4.3115 3.6452 13.658 12.3664 9.3676 3.9579 2.6663 3.2916 2 2.3127 8.1621 7.1756 6.153 8.4831 8.6398 10.1713 5.0288 12.0721 4.5415 3.7844 13.7846 14.265 13.5315 11.7775 12.1725 12.9553 8.7802 9.1692 9.955 4.5648 2.4724 3.4855 1.3931 1.8996 -0.6217 -1.783 -0.4176 -1.5716 2.2389 1.1146 0.7 0.7 1.6511 1.6511 -0.0847 -0.0847 0.124 1.8833 -1.0321 1.8833 0.124 1.1146 -0.6217 -1.1633 -0.4176 -1.1633 -0.9592 -2.1132 -2.7304 -2.1132 -0.9592 -2.8589 -1.7049 -2.6547 2.8589 -0.6721 2.4752 -0.7347 -1.5163 2.4752 1.2459 -1.2899 0.1582 -0.0911 -1.5661 -0.8326 -0.3522 -1.9193 -2.7021 -2.307 -2.532 -3.3178 -2.9288 -2.2397 -0.3702 -3.4478 -1.5783 -3.1171 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 7 8 8 9 10 11 12 14 17 22 22 26 27 28 29 9 10 13 16 8 9 11 10 12 16 14 13 17 18 18 26 27 28 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 565 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000000000000000000000000000001600000003C608000000000005801FE00001E00100000000C1CE19E063ECEF2C99400A80334F74C0482882437322008D921BE7CD80E66F2C4B5BB973928E6D011D8E907FAD9F39E80400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 isopropyl 6-benzyloxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid propan-2-yl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propan-2-yl 4-(methoxymethyl)-6-phenylmethoxy-9<I>H</I>-pyrido[3,4-b]indole-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propan-2-yl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propan-2-yl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-benzoxy-4-(methoxymethyl)-9H-beta-carboline-3-carboxylic acid isopropyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H24N2O4/c1-15(2)30-24(27)23-19(14-28-3)22-18-11-17(29-13-16-7-5-4-6-8-16)9-10-20(18)26-21(22)12-25-23/h4-12,15,26H,13-14H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RLFKILXOLJVUNF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 404.17360725 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H24N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 404.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)OC(=O)C1=NC=C2C(=C1COC)C3=C(N2)C=CC(=C3)OCC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)OC(=O)C1=NC=C2C(=C1COC)C3=C(N2)C=CC(=C3)OCC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 73.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 404.17360725 30 0 0 0 0 0 0 0 1 -1