Structural Complex
Chemical ID: A1ARB
IUPAC Name: (3Z)-3-({3,5-dimethyl-4-[(4-methylpiperidin-4-yl)carbamoyl]-1H-pyrrol-2-yl}methylidene)-2-oxo-N-[(1R)-1-phenylethyl]-3,7-dihydro-2H-indole-5-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NCc1ccccc1)C1=CCC2=NC(=O)/C(=C\c3cc(C(=O)NC4CCNCC4)c[nH]3)C2=C1
InChI: InChI=1S/C27H27N5O3/c33-25(30-15-17-4-2-1-3-5-17)18-6-7-24-22(13-18)23(27(35)32-24)14-21-12-19(16-29-21)26(34)31-20-8-10-28-11-9-20/h1-6,12-14,16,20,28-29H,7-11,15H2,(H,30,33)(H,31,34)/b23-14-
InChI Key: MXSDKKSQMLTYLP-UCQKPKSFSA-N
Physiochemical Descriptor:
Formula: C31 H35 N5 O3
Molecular weight: 525.641
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 4
Rotatable Bonds: 10
Heavy Atoms: 39
Systematic name
Program Version Descriptor
ACDLabs 12.01 (3Z)-3-({3,5-dimethyl-4-[(4-methylpiperidin-4-yl)carbamoyl]-1H-pyrrol-2-yl}methylidene)-2-oxo-N-[(1R)-1-phenylethyl]-3,7-dihydro-2H-indole-5-carboxamide
OpenEye OEToolkits 2.0.7 (3~{Z})-3-[[3,5-dimethyl-4-[(4-methylpiperidin-4-yl)carbamoyl]-1~{H}-pyrrol-2-yl]methylidene]-2-oxidanylidene-~{N}-[(1~{R})-1-phenylethyl]-7~{H}-indole-5-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C(NC1(C)CCNCC1)c1c(C)c(/C=C2/C3=CC(=CCC3=NC2=O)C(=O)NC(C)c2ccccc2)[NH]c1C
InChI InChI 1.06 InChI=1S/C31H35N5O3/c1-18-26(33-20(3)27(18)30(39)36-31(4)12-14-32-15-13-31)17-24-23-16-22(10-11-25(23)35-29(24)38)28(37)34-19(2)21-8-6-5-7-9-21/h5-10,16-17,19,32-33H,11-15H2,1-4H3,(H,34,37)(H,36,39)/b24-17-/t19-/m1/s1
InChIKey InChI 1.06 ZDUMEWZQRJWZEW-RJDQKLELSA-N
SMILES_CANONICAL CACTVS 3.385 C[C@@H](NC(=O)C1=CCC2=NC(=O)C(=C\c3[nH]c(C)c(C(=O)NC4(C)CCNCC4)c3C)/C2=C1)c5ccccc5
SMILES CACTVS 3.385 C[CH](NC(=O)C1=CCC2=NC(=O)C(=Cc3[nH]c(C)c(C(=O)NC4(C)CCNCC4)c3C)C2=C1)c5ccccc5
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1c([nH]c(c1C(=O)NC2(CCNCC2)C)C)/C=C\3/C4=CC(=CCC4=NC3=O)C(=O)N[C@H](C)c5ccccc5
SMILES OpenEye OEToolkits 2.0.7 Cc1c([nH]c(c1C(=O)NC2(CCNCC2)C)C)C=C3C4=CC(=CCC4=NC3=O)C(=O)NC(C)c5ccccc5
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