Molecule

2,3-Dihydro-2-oxo-1H-indole-3-acetic acid; (±)-form

AlkaPlorer ID: AK295915

Synonym: None

IUPAC Name: 2-(2-oxo-1,3-dihydroindol-3-yl)acetic acid

SMILES: O=C(O)CC1C(O)=NC2=CC=CC=C21

InChI: InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13)

InChIKey: ILGMGHZPXRDCCS-UHFFFAOYSA-N

PubChem CID: 3080590

CAS: 2971-31-5

LOTUS: LTS0094655

NPASS: NPC317758

COCONUT: CNP0283649.1

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Ribes rubrum	Ribes	Grossulariaceae	Saxifragales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Molecule Weight: 191.186

TPSA？: 69.89

MolLogP？: 1.8465

Number of H-Donors: 2

Number of H-Acceptors: 2

RingCount: 2

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Mus musculus	CCRF S-180	IC50	1.0	ug	10.1021/np9606557
Mus musculus	CCRF S-180	T/C	0.0	%	10.1021/np9606557
Mus musculus	CCRF S-180	T/C	0.16	%	10.1021/np9606557
Mus musculus	CCRF S-180	T/C	0.36	%	10.1021/np9606557

AKRT ID	Reaction	Reaction Link ID
AKRT000786	*OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.O=C(O)CC1C(=O)Nc2ccccc21>>O=C(CC1C(=O)Nc2ccccc21)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	RXN-9088
AKRT022349	O=C(CC1C(=O)Nc2ccccc21)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O>>O=C(O)CC1C(=O)Nc2ccccc21	MNXR177405
AKRT022726	O=C(O)CC1C(=O)Nc2ccccc21>>O=C(O)CC1(O)C(=O)Nc2ccccc21	RXN-9130
AKRT022727	O=C(O)CC1C(=O)Nc2ccccc21>>O=C(O)CC1C(=O)Nc2c(O)cccc21	RXN-3182
AKRT022728	O=C(O)CC1C(=O)Nc2ccccc21>>O=C([CoA])CC1C(=O)Nc2ccccc21	69779
AKRT022918	O=C(O)C[C@H](NC(=O)CC1C(=O)Nc2ccccc21)C(=O)O>>O=C(O)CC1C(=O)Nc2ccccc21	RXN-3185
AKRT022959	O=C(O)Cc1c[nH]c2ccccc12>>O=C(O)CC1C(=O)Nc2ccccc21	RXN-3181