CAS 101861-63-6 | 1H-Indole-2-carboxylic acid, 4,6-dichloro- | CAS Number 101861-63-6

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101861-63-6 | 1H-Indole-2-carboxylic acid, 4,6-dichloro-

CAS No: 101861-63-6 Catalog No: AG0005SL MDL No:MFCD00209870

Product Description

Catalog Number:

AG0005SL

Chemical Name:

1H-Indole-2-carboxylic acid, 4,6-dichloro-

CAS Number:

101861-63-6

Molecular Formula:

C9H5Cl2NO2

Molecular Weight:

230.0475

MDL Number:

MFCD00209870

IUPAC Name:

4,6-dichloro-1H-indole-2-carboxylic acid

InChI:

InChI=1S/C9H5Cl2NO2/c10-4-1-6(11)5-3-8(9(13)14)12-7(5)2-4/h1-3,12H,(H,13,14)

InChI Key:

DHXISZKSSIWRLH-UHFFFAOYSA-N

SMILES:

Clc1cc(Cl)c2c(c1)[nH]c(c2)C(=O)O

Properties

Complexity:

249

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

228.97g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

230.044g/mol

Monoisotopic Mass:

228.97g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

53.1A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

3.2

Literature

Title	Journal
3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid: an allosteric inhibitor of fructose-1,6-bisphosphatase at the AMP site.	Bioorganic & medicinal chemistry letters 20030616
Hydantoin-substituted 4,6-dichloroindole-2-carboxylic acids as ligands with high affinity for the glycine binding site of the NMDA receptor.	Journal of medicinal chemistry 20030102