Name: Name:4-[(4-chlorophenyl)Methyl]-7-fluoro-1,2,3,4-tetrahydro-5-(Methylsulfonyl)-Cyclopent[b]indole-3-acetic acid
Brand: Angene
SKU: AG00ECCG
Rating: 90 (10 reviews)

4-[(4-chlorophenyl)Methyl]-7-fluoro-1,2,3,4-tetrahydro-5-(Methylsulfonyl)-Cyclopent[b]indole-3-acetic acid

CAS No.:

571170-81-5

Catalog Number:

AG00ECCG

Molecular Formula:

C21H19ClFNO4S

Molecular Weight:

435.8963

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Product Description

Catalog Number:

AG00ECCG

Chemical Name:

4-[(4-chlorophenyl)Methyl]-7-fluoro-1,2,3,4-tetrahydro-5-(Methylsulfonyl)-Cyclopent[b]indole-3-acetic acid

CAS Number:

571170-81-5

Molecular Formula:

C21H19ClFNO4S

Molecular Weight:

435.8963

MDL Number:

MFCD01757346

IUPAC Name:

2-[4-[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid

InChI:

InChI=1S/C21H19ClFNO4S/c1-29(27,28)18-10-15(23)9-17-16-7-4-13(8-19(25)26)20(16)24(21(17)18)11-12-2-5-14(22)6-3-12/h2-3,5-6,9-10,13H,4,7-8,11H2,1H3,(H,25,26)

InChI Key:

NXFFJDQHYLNEJK-UHFFFAOYSA-N

SMILES:

OC(=O)CC1CCc2c1n(Cc1ccc(cc1)Cl)c1c2cc(cc1S(=O)(=O)C)F

Properties

Complexity:

721

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

435.071g/mol

Formal Charge:

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Molecular Weight:

435.894g/mol

Monoisotopic Mass:

435.071g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

84.8A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

3.5

Literature

Title	Journal
Discovery of a potent and selective prostaglandin D2 receptor antagonist, [(3R)-4-(4-chloro-benzyl)-7-fluoro-5-(methylsulfonyl)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]-acetic acid (MK-0524).	Journal of medicinal chemistry 20070222

Properties