4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-[2-methyl-4-(methylcarbamoyloxy)butan-2-yl]indol-3-yl]benzoic acid

C29H28F2N2O5 — CID 166780191

About 4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-[2-methyl-4-(methylcarbamoyloxy)butan-2-yl]indol-3-yl]benzoic acid

4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-[2-methyl-4-(methylcarbamoyloxy)butan-2-yl]indol-3-yl]benzoic acid (PubChem CID 166780191) has the molecular formula C29H28F2N2O5 and a molecular weight of 522.55 g/mol. Its IUPAC name is 4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-[2-methyl-4-(methylcarbamoyloxy)butan-2-yl]indol-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-[2-methyl-4-(methylcarbamoyloxy)butan-2-yl]indol-3-yl]benzoic acid
• PubChem CID: 166780191
• Molecular Formula: C29H28F2N2O5
• Molecular Weight: 522.55 g/mol
• Exact Mass: 522.20
• IUPAC Name: 4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-[2-methyl-4-(methylcarbamoyloxy)butan-2-yl]indol-3-yl]benzoic acid
• SMILES: CNC(=O)OCCC(C)(C)c1c(-c2ccc(C(=O)O)cc2)c2c(O)cc(F)cc2n1-c1ccc(F)c(C)c1
• InChI: InChI=1S/C29H28F2N2O5/c1-16-13-20(9-10-21(16)31)33-22-14-19(30)15-23(34)25(22)24(17-5-7-18(8-6-17)27(35)36)26(33)29(2,3)11-12-38-28(37)32-4/h5-10,13-15,34H,11-12H2,1-4H3,(H,32,37)(H,35,36)
• InChIKey: WFFXBUYUQGKSPA-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 100.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.55
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-[2-methyl-4-(methylcarbamoyloxy)butan-2-yl]indol-3-yl]benzoic acid?

The IUPAC name of 4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-[2-methyl-4-(methylcarbamoyloxy)butan-2-yl]indol-3-yl]benzoic acid (CID 166780191) is 4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-[2-methyl-4-(methylcarbamoyloxy)butan-2-yl]indol-3-yl]benzoic acid.

What is the SMILES notation for 4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-[2-methyl-4-(methylcarbamoyloxy)butan-2-yl]indol-3-yl]benzoic acid?

The canonical SMILES for 4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-[2-methyl-4-(methylcarbamoyloxy)butan-2-yl]indol-3-yl]benzoic acid is CNC(=O)OCCC(C)(C)c1c(-c2ccc(C(=O)O)cc2)c2c(O)cc(F)cc2n1-c1ccc(F)c(C)c1.

What is the InChIKey of 4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-[2-methyl-4-(methylcarbamoyloxy)butan-2-yl]indol-3-yl]benzoic acid?

The InChIKey is WFFXBUYUQGKSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N2O5/c1-16-13-20(9-10-21(16)31)33-22-14-19(30)15-23(34)25(22)24(17-5-7-18(8-6-17)27(35)36)26(33)29(2,3)11-12-38-28(37)32-4/h5-10,13-15,34H,11-12H2,1-4H3,(H,32,37)(H,35,36).

What are the key properties of 4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-[2-methyl-4-(methylcarbamoyloxy)butan-2-yl]indol-3-yl]benzoic acid?

4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-[2-methyl-4-(methylcarbamoyloxy)butan-2-yl]indol-3-yl]benzoic acid has a molecular weight of 522.55 g/mol, XLogP of 6.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-[2-methyl-4-(methylcarbamoyloxy)butan-2-yl]indol-3-yl]benzoic acid is sourced from PubChem (CID 166780191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).