ISDA: 36XH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DLY

IUPAC Name: N-[(5-chloro-1H-indol-2-yl)methyl]propanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2[nH]ccc2c1

InChI: InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H

InChI Key: SIKJAQJRHWYJAI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H13 Cl N2 O

Molecular weight: 236.697

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-[(5-chloro-1H-indol-2-yl)methyl]propanamide
OpenEye OEToolkits	3.1.0.0	~{N}-[(5-chloranyl-1~{H}-indol-2-yl)methyl]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CCC(=O)NCc1cc2cc(Cl)ccc2[NH]1
InChI	InChI	1.06	InChI=1S/C12H13ClN2O/c1-2-12(16)14-7-10-6-8-5-9(13)3-4-11(8)15-10/h3-6,15H,2,7H2,1H3,(H,14,16)
InChIKey	InChI	1.06	ZMHOYUYXJZADPE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)NCc1[nH]c2ccc(Cl)cc2c1
SMILES	CACTVS	3.385	CCC(=O)NCc1[nH]c2ccc(Cl)cc2c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCC(=O)NCc1cc2cc(ccc2[nH]1)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	CCC(=O)NCc1cc2cc(ccc2[nH]1)Cl