68580361 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 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 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 4 4 4 5 5 5 6 6 6 7 7 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 17 17 18 20 20 21 21 22 22 23 23 24 25 25 26 26 27 28 28 28 29 29 29 30 30 30 31 31 31 16 28 16 19 8 9 11 19 29 30 7 9 10 8 13 14 16 12 32 33 19 34 35 15 20 17 36 18 37 21 22 18 38 39 23 40 24 25 26 41 24 42 43 27 44 27 45 46 31 47 48 49 50 51 52 53 54 55 56 57 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 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 6.3054 7.4621 2.8071 4.7954 2.9942 5.8703 4.9625 4.2947 5.7673 6.7364 4.3919 6.7364 4.6519 3.3162 7.6024 6.5116 3.6734 3.0055 3.3977 5.8703 7.6024 8.4963 5.8703 6.7364 8.4963 9.4024 9.4024 7.0496 2 3.5847 6.8434 6.9484 7.3469 4.3508 4.994 5.0659 2.9021 3.4808 2.3988 5.3334 8.4892 5.3334 6.7364 8.4892 9.9381 9.9381 7.6249 7.3773 1.9331 1.3836 2.0669 3.0844 3.9509 4.0851 6.2368 6.7156 7.4501 -2.2617 -0.9725 -1.0405 -0.8245 -2.7624 0.3734 0.7785 0.0342 -0.6153 0.8734 -1.7395 1.8734 1.729 0.2404 2.3734 -1.2832 1.9352 1.1909 -1.8475 2.3734 3.3734 1.8387 3.3734 3.8734 3.908 2.3526 3.3942 -2.9295 -2.8704 -3.5694 -3.908 0.2908 0.981 -2.3581 -1.8874 2.1905 -0.2211 2.5246 1.3188 2.0634 1.2188 3.6834 4.4934 4.528 2.0405 3.7063 -3.1608 -2.4032 -2.254 -2.9373 -3.4868 -3.9356 -4.0697 -3.2032 -3.7802 -4.5147 -4.0359 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 7 7 8 12 12 13 14 15 15 17 20 21 21 22 23 25 26 8 9 7 9 8 13 14 15 20 17 18 21 22 18 23 24 25 26 24 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 636 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000000000000000000000000000001600000003060C0000000000058C1F400001E00000000000C08E19E0632C8F30C1400A80325F25C0482802027022008D821B86CD80A66F2C0B5B997310864C201D8E90798D9F39E80000200001200000000040000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 1-[2-(dimethylamino)-2-oxo-ethyl]-3-(1-naphthylmethyl)indole-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(dimethylamino)-2-oxoethyl]-3-(1-naphthalenylmethyl)-2-indolecarboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 1-[2-(dimethylamino)-2-oxoethyl]-3-(naphthalen-1-ylmethyl)indole-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 1-[2-(dimethylamino)-2-oxoethyl]-3-(naphthalen-1-ylmethyl)indole-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 1-[2-(dimethylamino)-2-oxidanylidene-ethyl]-3-(naphthalen-1-ylmethyl)indole-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(dimethylamino)-2-keto-ethyl]-3-(1-naphthylmethyl)indole-2-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H26N2O3/c1-4-31-26(30)25-22(16-19-12-9-11-18-10-5-6-13-20(18)19)21-14-7-8-15-23(21)28(25)17-24(29)27(2)3/h5-15H,4,16-17H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YTBBHNLMUNLVLY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.19434270 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H26N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(C2=CC=CC=C2N1CC(=O)N(C)C)CC3=CC=CC4=CC=CC=C43 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(C2=CC=CC=C2N1CC(=O)N(C)C)CC3=CC=CC4=CC=CC=C43 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 51.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.19434270 31 0 0 0 0 0 0 0 1 -1