ISDA: 15AL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DTQ

IUPAC Name: ethyl (3R)-3-(2,4-difluorophenyl)-3-[(2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)amino]propanoate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1ccccc1)c1ccnc2c1CCN2

InChI: InChI=1S/C15H15N3O/c19-15(18-10-11-4-2-1-3-5-11)13-7-9-17-14-12(13)6-8-16-14/h1-5,7,9H,6,8,10H2,(H,16,17)(H,18,19)

InChI Key: FEMBSVUVOQGZKS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H19 F2 N3 O3

Molecular weight: 375.369

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	ethyl (3R)-3-(2,4-difluorophenyl)-3-[(2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)amino]propanoate
OpenEye OEToolkits	3.1.0.0	ethyl (3~{R})-3-[2,4-bis(fluoranyl)phenyl]-3-(2,3-dihydro-1~{H}-pyrrolo[2,3-b]pyridin-4-ylcarbonylamino)propanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Fc1ccc(c(F)c1)C(CC(=O)OCC)NC(=O)c1ccnc2NCCc12
InChI	InChI	1.06	InChI=1S/C19H19F2N3O3/c1-2-27-17(25)10-16(14-4-3-11(20)9-15(14)21)24-19(26)13-6-8-23-18-12(13)5-7-22-18/h3-4,6,8-9,16H,2,5,7,10H2,1H3,(H,22,23)(H,24,26)/t16-/m1/s1
InChIKey	InChI	1.06	UHUDLAUBGZRMFU-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOC(=O)C[C@@H](NC(=O)c1ccnc2NCCc12)c3ccc(F)cc3F
SMILES	CACTVS	3.385	CCOC(=O)C[CH](NC(=O)c1ccnc2NCCc12)c3ccc(F)cc3F
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCOC(=O)C[C@H](c1ccc(cc1F)F)NC(=O)c2ccnc3c2CCN3
SMILES	OpenEye OEToolkits	3.1.0.0	CCOC(=O)CC(c1ccc(cc1F)F)NC(=O)c2ccnc3c2CCN3