3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid

C27H25ClF2N2O5 — CID 160936089

About 3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid

3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid (PubChem CID 160936089) has the molecular formula C27H25ClF2N2O5 and a molecular weight of 530.96 g/mol. Its IUPAC name is 3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid
• PubChem CID: 160936089
• Molecular Formula: C27H25ClF2N2O5
• Molecular Weight: 530.96 g/mol
• Exact Mass: 530.14
• IUPAC Name: 3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@](C)(F)C[C@H]2C(=O)CCc2cccc(Cl)c2F)c2cc(C(=O)O)ccc12
• InChI: InChI=1S/C27H25ClF2N2O5/c1-15(33)19-12-31(21-10-17(26(36)37)6-8-18(19)21)13-24(35)32-14-27(2,30)11-22(32)23(34)9-7-16-4-3-5-20(28)25(16)29/h3-6,8,10,12,22H,7,9,11,13-14H2,1-2H3,(H,36,37)/t22-,27+/m0/s1
• InChIKey: STWUFYPINVPFTK-WXVAWEFUSA-N
• XLogP: 4.87
• TPSA: 96.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.96
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid?

The IUPAC name of 3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid (CID 160936089) is 3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid.

What is the SMILES notation for 3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid?

The canonical SMILES for 3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid is CC(=O)c1cn(CC(=O)N2C[C@](C)(F)C[C@H]2C(=O)CCc2cccc(Cl)c2F)c2cc(C(=O)O)ccc12.

What is the InChIKey of 3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid?

The InChIKey is STWUFYPINVPFTK-WXVAWEFUSA-N. The full InChI is InChI=1S/C27H25ClF2N2O5/c1-15(33)19-12-31(21-10-17(26(36)37)6-8-18(19)21)13-24(35)32-14-27(2,30)11-22(32)23(34)9-7-16-4-3-5-20(28)25(16)29/h3-6,8,10,12,22H,7,9,11,13-14H2,1-2H3,(H,36,37)/t22-,27+/m0/s1.

What are the key properties of 3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid?

3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid has a molecular weight of 530.96 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid is sourced from PubChem (CID 160936089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).