ISDA: 6X0P

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: UK7

IUPAC Name: 3-[6-(aminomethyl)-1-(2-hydroxyethyl)-1H-indol-3-yl]benzene-1-carbothioamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2c[nH]c3ccccc23)cc1

InChI: InChI=1S/C14H11N/c1-2-6-11(7-3-1)13-10-15-14-9-5-4-8-12(13)14/h1-10,15H

InChI Key: XZNGTBLWFCRXKR-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H19 N3 O S

Molecular weight: 325.428

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 7

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	3-[6-(aminomethyl)-1-(2-hydroxyethyl)-1H-indol-3-yl]benzene-1-carbothioamide
OpenEye OEToolkits	2.0.7	3-[6-(aminomethyl)-1-(2-hydroxyethyl)indol-3-yl]benzenecarbothioamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(=S)(N)c3cc(c2c1c(cc(cc1)CN)n(c2)CCO)ccc3
InChI	InChI	1.03	InChI=1S/C18H19N3OS/c19-10-12-4-5-15-16(11-21(6-7-22)17(15)8-12)13-2-1-3-14(9-13)18(20)23/h1-5,8-9,11,22H,6-7,10,19H2,(H2,20,23)
InChIKey	InChI	1.03	CIMSFIOQZTXZEP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NCc1ccc2c(c1)n(CCO)cc2c3cccc(c3)C(N)=S
SMILES	CACTVS	3.385	NCc1ccc2c(c1)n(CCO)cc2c3cccc(c3)C(N)=S
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)C(=S)N)c2cn(c3c2ccc(c3)CN)CCO
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)C(=S)N)c2cn(c3c2ccc(c3)CN)CCO

Chemical Database Mapping

Database	Reference ID
PubChem	132137133
SureChEMBL	SCHEMBL19608256