9926832 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 8 8 8 7 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 2 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 23 23 7 36 14 17 14 6 11 14 6 7 8 24 9 25 10 13 11 26 27 12 28 29 12 30 31 32 33 34 35 15 16 18 19 37 38 39 20 40 21 41 22 23 22 42 43 44 45 46 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 5 6 8 7 24 2 1 6 4 5 9 25 1 1 7 1 10 5 13 2 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 5.5 8.1014 6.4551 6.8122 5.866 5.866 5 6.8122 5 4.134 7.3958 4.134 4.5 7.1229 4 3.5 8.4121 4 2.5 3.5 2 2.5 4 5.956 5.956 7.3496 6.5612 4.6015 5.3985 3.9219 3.5234 7.8567 7.8567 3.5234 3.9219 6.12 7.8228 8.6047 9.0014 4.62 2.19 1.38 2.19 4.5369 4.31 3.4631 0.2239 -3.6036 -4.1416 -2.4468 -1.1421 -2.1421 -0.6421 -0.8373 -2.6421 -1.1421 -1.6421 -2.1421 0.2239 -3.3973 1.09 1.956 -4.5541 2.822 1.956 3.688 2.822 3.688 4.5541 -0.2969 -2.9873 -0.5281 -0.2704 -3.117 -3.117 -0.5595 -1.2497 -2.0568 -1.2274 -2.0344 -2.7247 0.2239 -4.7467 -5.1434 -4.3615 2.822 1.4191 2.822 4.225 4.2441 5.091 4.8641 5 5 6 8 8 8 8 8 8 5 6 7 16 16 18 19 20 21 24 25 1 18 19 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 519 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A3000000000000000000000000000000160000000306000000000000058010000001E00000800000D6CC19806320883000600C81220421808020000200000088800080088082022809110846000268600888807B0D0E30E80000200000000000000048400340000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (3aR,4S,7aR)-4-hydroxy-4-[2-(m-tolyl)ethynyl]-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3aR,4S,7aR)-4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (3<I>a</I><I>R</I>,4<I>S</I>,7<I>a</I><I>R</I>)-4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-3,3<I>a</I>,5,6,7,7<I>a</I>-hexahydro-2<I>H</I>-indole-1-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (3aR,4S,7aR)-4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (3aR,4S,7aR)-4-[2-(3-methylphenyl)ethynyl]-4-oxidanyl-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3aR,4S,7aR)-4-hydroxy-4-[2-(m-tolyl)ethynyl]-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H23NO3/c1-14-5-3-6-15(13-14)8-11-19(22)10-4-7-17-16(19)9-12-20(17)18(21)23-2/h3,5-6,13,16-17,22H,4,7,9-10,12H2,1-2H3/t16-,17-,19-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZFPZEYHRWGMJCV-ZHALLVOQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 313.16779360 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H23NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 313.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC=C1)C#CC2(CCCC3C2CCN3C(=O)OC)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC=C1)C#C[C@@]2(CCC[C@@H]3[C@H]2CCN3C(=O)OC)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 49.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 313.16779360 23 3 3 0 0 0 0 0 1 -1