ISDA: 1DCY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: I3N

IUPAC Name: 1-BENZYL-5-METHOXY-2-METHYL-1H-INDOL-3-YL)-ACETIC ACID

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Cn2ccc3ccccc32)cc1

InChI: InChI=1S/C15H13N/c1-2-6-13(7-3-1)12-16-11-10-14-8-4-5-9-15(14)16/h1-11H,12H2

InChI Key: NJZQOCCEDXRQJM-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H19 N O3

Molecular weight: 309.359

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 7

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	(1-benzyl-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid
OpenEye OEToolkits	1.5.0	2-[5-methoxy-2-methyl-1-(phenylmethyl)indol-3-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)Cc2c1cc(OC)ccc1n(c2C)Cc3ccccc3
SMILES_CANONICAL	CACTVS	3.341	COc1ccc2n(Cc3ccccc3)c(C)c(CC(O)=O)c2c1
SMILES	CACTVS	3.341	COc1ccc2n(Cc3ccccc3)c(C)c(CC(O)=O)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1c(c2cc(ccc2n1Cc3ccccc3)OC)CC(=O)O
SMILES	OpenEye OEToolkits	1.5.0	Cc1c(c2cc(ccc2n1Cc3ccccc3)OC)CC(=O)O
InChI	InChI	1.03	InChI=1S/C19H19NO3/c1-13-16(11-19(21)22)17-10-15(23-2)8-9-18(17)20(13)12-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,21,22)
InChIKey	InChI	1.03	ZEKCBTQHDTUHRJ-UHFFFAOYSA-N

Chemical Database Mapping