4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-[1-(methoxymethyl)cyclopentyl]indol-3-yl]benzoic acid

C29H27F2NO4 — CID 156878644

IUPAC4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-[1-(methoxymethyl)cyclopentyl]indol-3-yl]benzoic acid
SMILESCOCC1(c2c(-c3ccc(C(=O)O)cc3)c3c(O)cc(F)cc3n2-c2ccc(F)c(C)c2)CCCC1
InChIInChI=1S/C29H27F2NO4/c1-17-13-21(9-10-22(17)31)32-23-14-20(30)15-24(33)26(23)25(18-5-7-19(8-6-18)28(34)35)27(32)29(16-36-2)11-3-4-12-29/h5-10,13-15,33H,3-4,11-12,16H2,1-2H3,(H,34,35)
InChIKeyKESQNFQGNNRWHR-UHFFFAOYSA-N
MW491.53 g/mol
LogP6.75
Rot. Bonds6

About 4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-[1-(methoxymethyl)cyclopentyl]indol-3-yl]benzoic acid

4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-[1-(methoxymethyl)cyclopentyl]indol-3-yl]benzoic acid (PubChem CID 156878644) has the molecular formula C29H27F2NO4 and a molecular weight of 491.53 g/mol. Its IUPAC name is 4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-[1-(methoxymethyl)cyclopentyl]indol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-[1-(methoxymethyl)cyclopentyl]indol-3-yl]benzoic acid
PubChem CID156878644
Molecular FormulaC29H27F2NO4
Molecular Weight491.53 g/mol
Exact Mass491.19
IUPAC Name4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-[1-(methoxymethyl)cyclopentyl]indol-3-yl]benzoic acid
SMILESCOCC1(c2c(-c3ccc(C(=O)O)cc3)c3c(O)cc(F)cc3n2-c2ccc(F)c(C)c2)CCCC1
InChIInChI=1S/C29H27F2NO4/c1-17-13-21(9-10-22(17)31)32-23-14-20(30)15-24(33)26(23)25(18-5-7-19(8-6-18)28(34)35)27(32)29(16-36-2)11-3-4-12-29/h5-10,13-15,33H,3-4,11-12,16H2,1-2H3,(H,34,35)
InChIKeyKESQNFQGNNRWHR-UHFFFAOYSA-N
XLogP6.75
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.53
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-[1-(methoxymethyl)cyclopentyl]indol-3-yl]benzoic acid?
The IUPAC name of 4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-[1-(methoxymethyl)cyclopentyl]indol-3-yl]benzoic acid (CID 156878644) is 4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-[1-(methoxymethyl)cyclopentyl]indol-3-yl]benzoic acid.
What is the SMILES notation for 4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-[1-(methoxymethyl)cyclopentyl]indol-3-yl]benzoic acid?
The canonical SMILES for 4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-[1-(methoxymethyl)cyclopentyl]indol-3-yl]benzoic acid is COCC1(c2c(-c3ccc(C(=O)O)cc3)c3c(O)cc(F)cc3n2-c2ccc(F)c(C)c2)CCCC1.
What is the InChIKey of 4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-[1-(methoxymethyl)cyclopentyl]indol-3-yl]benzoic acid?
The InChIKey is KESQNFQGNNRWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2NO4/c1-17-13-21(9-10-22(17)31)32-23-14-20(30)15-24(33)26(23)25(18-5-7-19(8-6-18)28(34)35)27(32)29(16-36-2)11-3-4-12-29/h5-10,13-15,33H,3-4,11-12,16H2,1-2H3,(H,34,35).
What are the key properties of 4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-[1-(methoxymethyl)cyclopentyl]indol-3-yl]benzoic acid?
4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-[1-(methoxymethyl)cyclopentyl]indol-3-yl]benzoic acid has a molecular weight of 491.53 g/mol, XLogP of 6.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-[1-(methoxymethyl)cyclopentyl]indol-3-yl]benzoic acid is sourced from PubChem (CID 156878644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).