Structural Complex
Chemical ID: A1ARD
IUPAC Name: (3Z)-3-[(4-{[2-(dimethylamino)ethyl]carbamoyl}-3,5-dimethyl-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\c3ccc[nH]3)C2=C1
InChI: InChI=1S/C21H17N3O2/c25-20(23-13-14-5-2-1-3-6-14)15-8-9-19-17(11-15)18(21(26)24-19)12-16-7-4-10-22-16/h1-8,10-12,22H,9,13H2,(H,23,25)/b18-12-
InChI Key: RDGYCBDYWUZCDS-PDGQHHTCSA-N
Physiochemical Descriptor:
Formula: C29 H33 N5 O3
Molecular weight: 499.604
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 3
Rotatable Bonds: 13
Heavy Atoms: 37
Systematic name
Program Version Descriptor
ACDLabs 12.01 (3Z)-3-[(4-{[2-(dimethylamino)ethyl]carbamoyl}-3,5-dimethyl-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-[[4-[2-(dimethylamino)ethylcarbamoyl]-3,5-dimethyl-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 CN(C)CCNC(=O)c1c(C)[NH]c(/C=C2\C(=O)N=C3CC=C(C=C23)C(=O)NC(C)c2ccccc2)c1C
InChI InChI 1.06 InChI=1S/C29H33N5O3/c1-17-25(31-19(3)26(17)29(37)30-13-14-34(4)5)16-23-22-15-21(11-12-24(22)33-28(23)36)27(35)32-18(2)20-9-7-6-8-10-20/h6-11,15-16,18,31H,12-14H2,1-5H3,(H,30,37)(H,32,35)/b23-16-/t18-/m1/s1
InChIKey InChI 1.06 HKWYOXJKRXXECG-MPGAHLTBSA-N
SMILES_CANONICAL CACTVS 3.385 C[C@@H](NC(=O)C1=CCC2=NC(=O)C(=C\c3[nH]c(C)c(C(=O)NCCN(C)C)c3C)/C2=C1)c4ccccc4
SMILES CACTVS 3.385 C[CH](NC(=O)C1=CCC2=NC(=O)C(=Cc3[nH]c(C)c(C(=O)NCCN(C)C)c3C)C2=C1)c4ccccc4
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1c([nH]c(c1C(=O)NCCN(C)C)C)/C=C\2/C3=CC(=CCC3=NC2=O)C(=O)N[C@H](C)c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 Cc1c([nH]c(c1C(=O)NCCN(C)C)C)C=C2C3=CC(=CCC3=NC2=O)C(=O)NC(C)c4ccccc4
Feedback Form
Name
Email
Institute
Feedback