20632944 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 8 8 8 8 7 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 3 3 4 5 5 5 6 6 6 7 8 8 9 9 9 10 11 11 11 12 13 13 14 15 15 16 17 17 17 18 18 19 19 20 20 21 21 21 22 22 23 23 24 26 26 26 12 21 14 25 26 25 7 8 13 7 9 10 14 10 12 11 27 28 29 17 30 31 15 16 32 18 16 33 34 35 36 37 19 20 22 38 23 39 25 40 41 24 42 24 43 44 45 46 47 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 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 3.732 5.1871 2 3.732 4.5981 6.1279 5.5443 4.5981 7.1279 5.5443 7.6279 3.732 3.732 5.855 2.866 2.866 8.6279 6.8335 7.5013 7.1441 2.866 8.4798 8.1226 8.7905 2.866 2 7.0202 7.7105 5.7369 7.7356 7.0453 3.732 2.3291 2.3291 8.6279 9.2479 8.6279 7.3087 6.7301 2.2554 2.654 8.8939 8.3152 9.3972 2.62 2 1.38 1.0591 -3.4404 3.0591 3.0591 -1.4409 -0.9409 -1.7456 -0.4409 -0.9409 -0.1362 -0.0749 0.0591 -1.9409 -2.6962 -0.4409 -1.4409 -0.0749 -2.9024 -2.1581 -3.8529 1.5591 -2.3643 -4.0591 -3.3148 2.5591 4.0591 -1.5515 -1.153 0.4532 0.5357 0.1372 -2.5609 -0.1309 -1.7509 -0.6949 -0.0749 0.5451 -1.5687 -4.3144 1.6668 0.9765 -1.9028 -4.6484 -3.4427 4.0591 4.6791 4.0591 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 6 6 8 8 12 13 15 18 18 19 20 22 23 7 8 13 7 10 10 12 15 16 16 19 20 22 23 24 24 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 488 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A38000000000000000000000000000001600000003C400000000000005801F000001E00000000000C0CE19E063ECEB30C1C00A803B4F74C0682882037622008D821FF6CD80F26F2C4B5BF873928E4C011DAE987B8D9E39E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-(3-benzoyl-2-propyl-indolizin-8-yl)oxyacetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3-benzoyl-2-propyl-8-indolizinyl)oxy]acetic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-(3-benzoyl-2-propylindolizin-8-yl)oxyacetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-(3-benzoyl-2-propylindolizin-8-yl)oxyacetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[3-(phenylcarbonyl)-2-propyl-indolizin-8-yl]oxyethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-benzoyl-2-propyl-indolizin-8-yl)oxyacetic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H21NO4/c1-3-8-16-13-17-18(26-14-19(23)25-2)11-7-12-22(17)20(16)21(24)15-9-5-4-6-10-15/h4-7,9-13H,3,8,14H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VTLAQVGKCHWSCD-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 2021.05.07 351.14705815 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H21NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 351.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC1=C(N2C=CC=C(C2=C1)OCC(=O)OC)C(=O)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC1=C(N2C=CC=C(C2=C1)OCC(=O)OC)C(=O)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 57 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 351.14705815 26 0 0 0 0 0 0 0 1 -1