3-[[4-[1-(4-chlorophenyl)-1-(5-cyano-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid

C31H30ClN3O3 — CID 24938156

About 3-[[4-[1-(4-chlorophenyl)-1-(5-cyano-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid

3-[[4-[1-(4-chlorophenyl)-1-(5-cyano-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 24938156) has the molecular formula C31H30ClN3O3 and a molecular weight of 528.05 g/mol. Its IUPAC name is 3-[[4-[1-(4-chlorophenyl)-1-(5-cyano-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-(4-chlorophenyl)-1-(5-cyano-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid
• PubChem CID: 24938156
• Molecular Formula: C31H30ClN3O3
• Molecular Weight: 528.05 g/mol
• Exact Mass: 527.20
• IUPAC Name: 3-[[4-[1-(4-chlorophenyl)-1-(5-cyano-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid
• SMILES: CCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1c[nH]c2ccc(C#N)cc12
• InChI: InChI=1S/C31H30ClN3O3/c1-2-3-4-25(21-6-8-23(9-7-21)31(38)34-16-15-29(36)37)30(22-10-12-24(32)13-11-22)27-19-35-28-14-5-20(18-33)17-26(27)28/h5-14,17,19,25,30,35H,2-4,15-16H2,1H3,(H,34,38)(H,36,37)
• InChIKey: CXKGEDYXTHMHOF-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 105.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.05
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(4-chlorophenyl)-1-(5-cyano-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[1-(4-chlorophenyl)-1-(5-cyano-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid (CID 24938156) is 3-[[4-[1-(4-chlorophenyl)-1-(5-cyano-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[1-(4-chlorophenyl)-1-(5-cyano-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[1-(4-chlorophenyl)-1-(5-cyano-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid is CCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1c[nH]c2ccc(C#N)cc12.

What is the InChIKey of 3-[[4-[1-(4-chlorophenyl)-1-(5-cyano-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid?

The InChIKey is CXKGEDYXTHMHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN3O3/c1-2-3-4-25(21-6-8-23(9-7-21)31(38)34-16-15-29(36)37)30(22-10-12-24(32)13-11-22)27-19-35-28-14-5-20(18-33)17-26(27)28/h5-14,17,19,25,30,35H,2-4,15-16H2,1H3,(H,34,38)(H,36,37).

What are the key properties of 3-[[4-[1-(4-chlorophenyl)-1-(5-cyano-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid?

3-[[4-[1-(4-chlorophenyl)-1-(5-cyano-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 528.05 g/mol, XLogP of 7.00, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-(4-chlorophenyl)-1-(5-cyano-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 24938156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).