ISDA: 1ZS5

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: MIB

IUPAC Name: (3E)-4-(1-METHYL-1H-INDOL-3-YL)BUT-3-EN-2-ONE

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: C13 H13 N O

Molecular weight: 199.248

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 0

Rotatable Bonds: 4

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	(3E)-4-(1-methyl-1H-indol-3-yl)but-3-en-2-one
OpenEye OEToolkits	1.5.0	(E)-4-(1-methylindol-3-yl)but-3-en-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(\C=C\c2c1ccccc1n(c2)C)C
SMILES_CANONICAL	CACTVS	3.341	Cn1cc(/C=C/C(C)=O)c2ccccc12
SMILES	CACTVS	3.341	Cn1cc(C=CC(C)=O)c2ccccc12
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(=O)\C=C\c1cn(c2c1cccc2)C
SMILES	OpenEye OEToolkits	1.5.0	CC(=O)C=Cc1cn(c2c1cccc2)C
InChI	InChI	1.03	InChI=1S/C13H13NO/c1-10(15)7-8-11-9-14(2)13-6-4-3-5-12(11)13/h3-9H,1-2H3/b8-7+
InChIKey	InChI	1.03	HCYQBFAGILCNRB-BQYQJAHWSA-N

Chemical Database Mapping