Structural Complex
Chemical ID: A1CBF
IUPAC Name: (1P)-1-{4-(benzylamino)-2-methyl-1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}-2-methyl-1H-indole-4-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Cn1ccc2c(NCc3ccccc3)cc(-n3ccc4ccccc43)nc21)N1CCOCC1
InChI: InChI=1S/C28H27N5O2/c34-27(31-14-16-35-17-15-31)20-32-12-11-23-24(29-19-21-6-2-1-3-7-21)18-26(30-28(23)32)33-13-10-22-8-4-5-9-25(22)33/h1-13,18H,14-17,19-20H2,(H,29,30)
InChI Key: PJBIKJBRZWOPIP-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C31 H32 N6 O3
Molecular weight: 536.624
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 2
Rotatable Bonds: 9
Heavy Atoms: 40
Systematic name
Program Version Descriptor
ACDLabs 14.52 (1P)-1-{4-(benzylamino)-2-methyl-1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}-2-methyl-1H-indole-4-carboxamide
OpenEye OEToolkits 3.1.0.0 2-methyl-1-[2-methyl-1-(2-morpholin-4-yl-2-oxidanylidene-ethyl)-4-[(phenylmethyl)amino]pyrrolo[2,3-b]pyridin-6-yl]indole-4-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(Cn1c2nc(cc(NCc3ccccc3)c2cc1C)n1c2cccc(C(N)=O)c2cc1C)N1CCOCC1
InChI InChI 1.06 InChI=1S/C31H32N6O3/c1-20-15-25-26(33-18-22-7-4-3-5-8-22)17-28(34-31(25)36(20)19-29(38)35-11-13-40-14-12-35)37-21(2)16-24-23(30(32)39)9-6-10-27(24)37/h3-10,15-17H,11-14,18-19H2,1-2H3,(H2,32,39)(H,33,34)
InChIKey InChI 1.06 XPRRXLBYANVKMG-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1cc2c(NCc3ccccc3)cc(nc2n1CC(=O)N4CCOCC4)n5c(C)cc6c5cccc6C(N)=O
SMILES CACTVS 3.385 Cc1cc2c(NCc3ccccc3)cc(nc2n1CC(=O)N4CCOCC4)n5c(C)cc6c5cccc6C(N)=O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1cc2c(cc(nc2n1CC(=O)N3CCOCC3)n4c(cc5c4cccc5C(=O)N)C)NCc6ccccc6
SMILES OpenEye OEToolkits 3.1.0.0 Cc1cc2c(cc(nc2n1CC(=O)N3CCOCC3)n4c(cc5c4cccc5C(=O)N)C)NCc6ccccc6
Feedback Form
Name
Email
Institute
Feedback