30K

(3Z)-5-[(1-ethylpiperidin-4-yl)amino]-3-[(5-methoxy-1H-benzimidazol-2-yl)(phenyl)methylidene]-1,3-dihydro-2H-indol-2-one

Created:2012-05-31
Last modified:  2014-09-05

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Chemical Details

Formal Charge0
Atom Count68
Chiral Atom Count0
Bond Count73
Aromatic Bond Count22
2D diagram of 30K

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Chemical Component Summary

Name(3Z)-5-[(1-ethylpiperidin-4-yl)amino]-3-[(5-methoxy-1H-benzimidazol-2-yl)(phenyl)methylidene]-1,3-dihydro-2H-indol-2-one
Systematic Name (OpenEye OEToolkits)(3Z)-5-[(1-ethylpiperidin-4-yl)amino]-3-[(5-methoxy-1H-benzimidazol-2-yl)-phenyl-methylidene]-1H-indol-2-one
FormulaC30 H31 N5 O2
Molecular Weight493.599
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C6C(=C(/c1ccccc1)c3nc2cc(OC)ccc2n3)/c5cc(NC4CCN(CC)CC4)ccc5N6
SMILESCACTVS3.385CCN1CCC(CC1)Nc2ccc3NC(=O)C(c3c2)=C(c4[nH]c5ccc(OC)cc5n4)c6ccccc6
SMILESOpenEye OEToolkits1.9.2CCN1CCC(CC1)Nc2ccc3c(c2)C(=C(c4ccccc4)c5[nH]c6ccc(cc6n5)OC)C(=O)N3
Canonical SMILESCACTVS3.385 CCN1CCC(CC1)Nc2ccc3NC(=O)\C(c3c2)=C(c4[nH]c5ccc(OC)cc5n4)\c6ccccc6
Canonical SMILESOpenEye OEToolkits1.9.2 CCN1CCC(CC1)Nc2ccc3c(c2)/C(=C(\c4ccccc4)/c5[nH]c6ccc(cc6n5)OC)/C(=O)N3
InChIInChI1.03 InChI=1S/C30H31N5O2/c1-3-35-15-13-20(14-16-35)31-21-9-11-24-23(17-21)28(30(36)34-24)27(19-7-5-4-6-8-19)29-32-25-12-10-22(37-2)18-26(25)33-29/h4-12,17-18,20,31H,3,13-16H2,1-2H3,(H,32,33)(H,34,36)/b28-27-
InChIKeyInChI1.03 LETIJBVXDGOQFG-DQSJHHFOSA-N