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

C27H25ClF2N2O6 — CID 147441291

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

3-acetyl-1-[2-[(2S,3S,4S)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid (PubChem CID 147441291) has the molecular formula C27H25ClF2N2O6 and a molecular weight of 546.95 g/mol. Its IUPAC name is 3-acetyl-1-[2-[(2S,3S,4S)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-acetyl-1-[2-[(2S,3S,4S)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid
• PubChem CID: 147441291
• Molecular Formula: C27H25ClF2N2O6
• Molecular Weight: 546.95 g/mol
• Exact Mass: 546.14
• IUPAC Name: 3-acetyl-1-[2-[(2S,3S,4S)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid
• SMILES: CO[C@H]1[C@@H](C(=O)CCc2cccc(Cl)c2F)N(C(=O)Cn2cc(C(C)=O)c3ccc(C(=O)O)cc32)C[C@@H]1F
• InChI: InChI=1S/C27H25ClF2N2O6/c1-14(33)18-11-31(21-10-16(27(36)37)6-8-17(18)21)13-23(35)32-12-20(29)26(38-2)25(32)22(34)9-7-15-4-3-5-19(28)24(15)30/h3-6,8,10-11,20,25-26H,7,9,12-13H2,1-2H3,(H,36,37)/t20-,25+,26+/m0/s1
• InChIKey: DWGVIWQLJZXRRT-GKBBYZSKSA-N
• XLogP: 4.10
• TPSA: 105.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.95
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-acetyl-1-[2-[(2S,3S,4S)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid (CID 147441291) is 3-acetyl-1-[2-[(2S,3S,4S)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid.

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

The canonical SMILES for 3-acetyl-1-[2-[(2S,3S,4S)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid is CO[C@H]1[C@@H](C(=O)CCc2cccc(Cl)c2F)N(C(=O)Cn2cc(C(C)=O)c3ccc(C(=O)O)cc32)C[C@@H]1F.

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

The InChIKey is DWGVIWQLJZXRRT-GKBBYZSKSA-N. The full InChI is InChI=1S/C27H25ClF2N2O6/c1-14(33)18-11-31(21-10-16(27(36)37)6-8-17(18)21)13-23(35)32-12-20(29)26(38-2)25(32)22(34)9-7-15-4-3-5-19(28)24(15)30/h3-6,8,10-11,20,25-26H,7,9,12-13H2,1-2H3,(H,36,37)/t20-,25+,26+/m0/s1.

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

3-acetyl-1-[2-[(2S,3S,4S)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid has a molecular weight of 546.95 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-1-[2-[(2S,3S,4S)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid is sourced from PubChem (CID 147441291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).