3-[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]prop-2-ynoic acid

C28H23ClF2N2O5 — CID 158535883

About 3-[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]prop-2-ynoic acid

3-[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]prop-2-ynoic acid (PubChem CID 158535883) has the molecular formula C28H23ClF2N2O5 and a molecular weight of 540.95 g/mol. Its IUPAC name is 3-[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]prop-2-ynoic acid.

Molecular Properties

• Compound Name: 3-[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]prop-2-ynoic acid
• PubChem CID: 158535883
• Molecular Formula: C28H23ClF2N2O5
• Molecular Weight: 540.95 g/mol
• Exact Mass: 540.13
• IUPAC Name: 3-[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]prop-2-ynoic acid
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)CCc2cccc(Cl)c2F)c2ccc(C#CC(=O)O)cc12
• InChI: InChI=1S/C28H23ClF2N2O5/c1-16(34)21-14-32(23-8-5-17(11-20(21)23)6-10-27(37)38)15-26(36)33-13-19(30)12-24(33)25(35)9-7-18-3-2-4-22(29)28(18)31/h2-5,8,11,14,19,24H,7,9,12-13,15H2,1H3,(H,37,38)/t19-,24+/m1/s1
• InChIKey: DLTDBPSWRZNFOU-DVECYGJZSA-N
• XLogP: 4.21
• TPSA: 96.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.95
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]prop-2-ynoic acid?

The IUPAC name of 3-[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]prop-2-ynoic acid (CID 158535883) is 3-[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]prop-2-ynoic acid.

What is the SMILES notation for 3-[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]prop-2-ynoic acid?

The canonical SMILES for 3-[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]prop-2-ynoic acid is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)CCc2cccc(Cl)c2F)c2ccc(C#CC(=O)O)cc12.

What is the InChIKey of 3-[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]prop-2-ynoic acid?

The InChIKey is DLTDBPSWRZNFOU-DVECYGJZSA-N. The full InChI is InChI=1S/C28H23ClF2N2O5/c1-16(34)21-14-32(23-8-5-17(11-20(21)23)6-10-27(37)38)15-26(36)33-13-19(30)12-24(33)25(35)9-7-18-3-2-4-22(29)28(18)31/h2-5,8,11,14,19,24H,7,9,12-13,15H2,1H3,(H,37,38)/t19-,24+/m1/s1.

What are the key properties of 3-[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]prop-2-ynoic acid?

3-[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]prop-2-ynoic acid has a molecular weight of 540.95 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]prop-2-ynoic acid is sourced from PubChem (CID 158535883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).