68428720 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 17 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 11 13 13 14 14 14 15 15 16 17 16 10 12 10 11 22 12 29 30 7 8 10 18 9 12 19 11 13 14 20 21 15 16 23 24 25 26 17 27 17 28 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 6 7 8 10 18 3 1 7 6 9 12 19 3 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 2 7.1279 7.5013 5.5443 7.1441 5.5443 5.855 4.5981 5.1871 6.1279 4.5981 6.8335 3.732 5.4978 3.732 2.866 2.866 6.1568 6.269 4.6402 4.8046 5.7369 3.732 6.0871 5.6904 4.9084 3.732 2.3291 7.7508 6.7301 -0.028 -1.028 0.1892 -1.8327 1.884 -0.2233 0.7272 -0.528 1.4715 -1.028 -1.528 0.9335 -0.028 2.4221 -2.028 -0.528 -1.528 -0.1271 0.2658 1.7636 0.9836 -2.4221 0.592 2.2294 3.0114 2.6147 -2.648 -1.838 2.0118 2.3454 3 3 8 8 8 8 8 8 6 7 8 8 11 13 15 16 10 9 11 13 15 16 17 17 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 335 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0733000040000000000000000000000000160000000300000000000000058010000001E02100000000D0A81982032C082C00000880225525000820000210700088801006688082032C19791842008609400C8C8071D89C09E80004020000200000000804000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(5-chloro-2-oxo-indolin-3-yl)butanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(5-chloro-2-oxo-1,3-dihydroindol-3-yl)butanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(5-chloro-2-oxo-1,3-dihydroindol-3-yl)butanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(5-chloro-2-oxo-1,3-dihydroindol-3-yl)butanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(5-chloranyl-2-oxidanylidene-1,3-dihydroindol-3-yl)butanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(5-chloro-2-keto-indolin-3-yl)butyramide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H13ClN2O2/c1-2-7(11(14)16)10-8-5-6(13)3-4-9(8)15-12(10)17/h3-5,7,10H,2H2,1H3,(H2,14,16)(H,15,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LILMISJUCHQJNY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 252.0665554 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H13ClN2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 252.69 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C1C2=C(C=CC(=C2)Cl)NC1=O)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C1C2=C(C=CC(=C2)Cl)NC1=O)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 72.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 252.0665554 17 2 0 2 0 0 0 0 1 -1