3-[[4-[1-(6,7-dichloro-1H-indol-3-yl)-1-(4-methoxyphenyl)hexan-2-yl]benzoyl]amino]propanoic acid

C31H32Cl2N2O4 — CID 24936389

About 3-[[4-[1-(6,7-dichloro-1H-indol-3-yl)-1-(4-methoxyphenyl)hexan-2-yl]benzoyl]amino]propanoic acid

3-[[4-[1-(6,7-dichloro-1H-indol-3-yl)-1-(4-methoxyphenyl)hexan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 24936389) has the molecular formula C31H32Cl2N2O4 and a molecular weight of 567.51 g/mol. Its IUPAC name is 3-[[4-[1-(6,7-dichloro-1H-indol-3-yl)-1-(4-methoxyphenyl)hexan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-(6,7-dichloro-1H-indol-3-yl)-1-(4-methoxyphenyl)hexan-2-yl]benzoyl]amino]propanoic acid
• PubChem CID: 24936389
• Molecular Formula: C31H32Cl2N2O4
• Molecular Weight: 567.51 g/mol
• Exact Mass: 566.17
• IUPAC Name: 3-[[4-[1-(6,7-dichloro-1H-indol-3-yl)-1-(4-methoxyphenyl)hexan-2-yl]benzoyl]amino]propanoic acid
• SMILES: CCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(OC)cc1)c1c[nH]c2c(Cl)c(Cl)ccc12
• InChI: InChI=1S/C31H32Cl2N2O4/c1-3-4-5-23(19-6-8-21(9-7-19)31(38)34-17-16-27(36)37)28(20-10-12-22(39-2)13-11-20)25-18-35-30-24(25)14-15-26(32)29(30)33/h6-15,18,23,28,35H,3-5,16-17H2,1-2H3,(H,34,38)(H,36,37)
• InChIKey: UXEUVCFPAYRZCW-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 91.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.51
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(6,7-dichloro-1H-indol-3-yl)-1-(4-methoxyphenyl)hexan-2-yl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[1-(6,7-dichloro-1H-indol-3-yl)-1-(4-methoxyphenyl)hexan-2-yl]benzoyl]amino]propanoic acid (CID 24936389) is 3-[[4-[1-(6,7-dichloro-1H-indol-3-yl)-1-(4-methoxyphenyl)hexan-2-yl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[1-(6,7-dichloro-1H-indol-3-yl)-1-(4-methoxyphenyl)hexan-2-yl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[1-(6,7-dichloro-1H-indol-3-yl)-1-(4-methoxyphenyl)hexan-2-yl]benzoyl]amino]propanoic acid is CCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(OC)cc1)c1c[nH]c2c(Cl)c(Cl)ccc12.

What is the InChIKey of 3-[[4-[1-(6,7-dichloro-1H-indol-3-yl)-1-(4-methoxyphenyl)hexan-2-yl]benzoyl]amino]propanoic acid?

The InChIKey is UXEUVCFPAYRZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2N2O4/c1-3-4-5-23(19-6-8-21(9-7-19)31(38)34-17-16-27(36)37)28(20-10-12-22(39-2)13-11-20)25-18-35-30-24(25)14-15-26(32)29(30)33/h6-15,18,23,28,35H,3-5,16-17H2,1-2H3,(H,34,38)(H,36,37).

What are the key properties of 3-[[4-[1-(6,7-dichloro-1H-indol-3-yl)-1-(4-methoxyphenyl)hexan-2-yl]benzoyl]amino]propanoic acid?

3-[[4-[1-(6,7-dichloro-1H-indol-3-yl)-1-(4-methoxyphenyl)hexan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 567.51 g/mol, XLogP of 7.79, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-(6,7-dichloro-1H-indol-3-yl)-1-(4-methoxyphenyl)hexan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 24936389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).