(2S)-2-[[6-(4-chlorophenyl)-3-propyl-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid

C29H25ClN2O4 — CID 68667412

About (2S)-2-[[6-(4-chlorophenyl)-3-propyl-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[6-(4-chlorophenyl)-3-propyl-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 68667412) has the molecular formula C29H25ClN2O4 and a molecular weight of 500.98 g/mol. Its IUPAC name is (2S)-2-[[6-(4-chlorophenyl)-3-propyl-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[6-(4-chlorophenyl)-3-propyl-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 68667412
• Molecular Formula: C29H25ClN2O4
• Molecular Weight: 500.98 g/mol
• Exact Mass: 500.15
• IUPAC Name: (2S)-2-[[6-(4-chlorophenyl)-3-propyl-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CCCc1c(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)oc2cc(-c3ccc(Cl)cc3)ccc12
• InChI: InChI=1S/C29H25ClN2O4/c1-2-5-23-22-13-10-18(17-8-11-20(30)12-9-17)15-26(22)36-27(23)28(33)32-25(29(34)35)14-19-16-31-24-7-4-3-6-21(19)24/h3-4,6-13,15-16,25,31H,2,5,14H2,1H3,(H,32,33)(H,34,35)/t25-/m0/s1
• InChIKey: ADFGGCPUMLTZPV-VWLOTQADSA-N
• XLogP: 6.61
• TPSA: 95.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.98
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-(4-chlorophenyl)-3-propyl-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-[[6-(4-chlorophenyl)-3-propyl-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 68667412) is (2S)-2-[[6-(4-chlorophenyl)-3-propyl-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[6-(4-chlorophenyl)-3-propyl-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[6-(4-chlorophenyl)-3-propyl-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is CCCc1c(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)oc2cc(-c3ccc(Cl)cc3)ccc12.

What is the InChIKey of (2S)-2-[[6-(4-chlorophenyl)-3-propyl-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is ADFGGCPUMLTZPV-VWLOTQADSA-N. The full InChI is InChI=1S/C29H25ClN2O4/c1-2-5-23-22-13-10-18(17-8-11-20(30)12-9-17)15-26(22)36-27(23)28(33)32-25(29(34)35)14-19-16-31-24-7-4-3-6-21(19)24/h3-4,6-13,15-16,25,31H,2,5,14H2,1H3,(H,32,33)(H,34,35)/t25-/m0/s1.

What are the key properties of (2S)-2-[[6-(4-chlorophenyl)-3-propyl-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?

(2S)-2-[[6-(4-chlorophenyl)-3-propyl-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 500.98 g/mol, XLogP of 6.61, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[6-(4-chlorophenyl)-3-propyl-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 68667412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).