ISDA: 9T27

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JS5

IUPAC Name: 2-[4-(3-methanoyl-2,5-dimethyl-pyrrol-1-yl)phenoxy]ethanoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-n2cccc2)cc1

InChI: InChI=1S/C10H9N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h1-9H

InChI Key: GEZGAZKEOUKLBR-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H15 N O4

Molecular weight: 273.284

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 7

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[4-(3-methanoyl-2,5-dimethyl-pyrrol-1-yl)phenoxy]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H15NO4/c1-10-7-12(8-17)11(2)16(10)13-3-5-14(6-4-13)20-9-15(18)19/h3-8H,9H2,1-2H3,(H,18,19)
InChIKey	InChI	1.06	ZUJFOJPVRRGGKE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(C=O)c(C)n1c2ccc(OCC(O)=O)cc2
SMILES	CACTVS	3.385	Cc1cc(C=O)c(C)n1c2ccc(OCC(O)=O)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(c(n1c2ccc(cc2)OCC(=O)O)C)C=O
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(c(n1c2ccc(cc2)OCC(=O)O)C)C=O

Chemical Database Mapping