ISDA: 8IKG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: Q2B

IUPAC Name: 3-[(1S)-1-(furan-2-yl)-2-nitro-ethyl]-2-phenyl-1H-indole

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2[nH]c3ccccc3c2Cc2ccco2)cc1

InChI: InChI=1S/C19H15NO/c1-2-7-14(8-3-1)19-17(13-15-9-6-12-21-15)16-10-4-5-11-18(16)20-19/h1-12,20H,13H2

InChI Key: BJUPOFXXYBIDMF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H16 N2 O3

Molecular weight: 332.353

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-[(1~{S})-1-(furan-2-yl)-2-nitro-ethyl]-2-phenyl-1~{H}-indole

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H16N2O3/c23-22(24)13-16(18-11-6-12-25-18)19-15-9-4-5-10-17(15)21-20(19)14-7-2-1-3-8-14/h1-12,16,21H,13H2/t16-/m0/s1
InChIKey	InChI	1.06	RYOZXDJCTOEOFN-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.385	[O-][N+](=O)C[C@@H](c1occc1)c2c([nH]c3ccccc23)c4ccccc4
SMILES	CACTVS	3.385	[O-][N+](=O)C[CH](c1occc1)c2c([nH]c3ccccc23)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2c(c3ccccc3[nH]2)[C@@H](C[N+](=O)[O-])c4ccco4
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2c(c3ccccc3[nH]2)C(C[N+](=O)[O-])c4ccco4

Chemical Database Mapping

Database	Reference ID
PubChem	703205
ZINC	ZINC000000086080