ISDA: 6NLI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: KTM

IUPAC Name: 4-{[(2-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1NC(=O)c2c(NCc3ccccc3)cccc21

InChI: InChI=1S/C15H12N2O2/c18-14-11-7-4-8-12(13(11)15(19)17-14)16-9-10-5-2-1-3-6-10/h1-8,16H,9H2,(H,17,18,19)

InChI Key: PPNZKCJHXXTDKC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H12 N2 O3

Molecular weight: 268.267

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 4

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	4-{[(2-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione
OpenEye OEToolkits	2.0.7	4-[(2-hydroxyphenyl)methylamino]isoindole-1,3-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c21cccc(c1C(NC2=O)=O)NCc3c(cccc3)O
InChI	InChI	1.03	InChI=1S/C15H12N2O3/c18-12-7-2-1-4-9(12)8-16-11-6-3-5-10-13(11)15(20)17-14(10)19/h1-7,16,18H,8H2,(H,17,19,20)
InChIKey	InChI	1.03	LGIZVMOUWUZRKO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccccc1CNc2cccc3C(=O)NC(=O)c23
SMILES	CACTVS	3.385	Oc1ccccc1CNc2cccc3C(=O)NC(=O)c23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)CNc2cccc3c2C(=O)NC3=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)CNc2cccc3c2C(=O)NC3=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	138115388
SureChEMBL	SCHEMBL22032622