3-[3-[4-[3-chloro-1-[4-(2-methylpropyl)phenyl]propoxy]benzoyl]indol-1-yl]butanoic acid

C32H34ClNO4 — CID 139694900

About 3-[3-[4-[3-chloro-1-[4-(2-methylpropyl)phenyl]propoxy]benzoyl]indol-1-yl]butanoic acid

3-[3-[4-[3-chloro-1-[4-(2-methylpropyl)phenyl]propoxy]benzoyl]indol-1-yl]butanoic acid (PubChem CID 139694900) has the molecular formula C32H34ClNO4 and a molecular weight of 532.08 g/mol. Its IUPAC name is 3-[3-[4-[3-chloro-1-[4-(2-methylpropyl)phenyl]propoxy]benzoyl]indol-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 3-[3-[4-[3-chloro-1-[4-(2-methylpropyl)phenyl]propoxy]benzoyl]indol-1-yl]butanoic acid
• PubChem CID: 139694900
• Molecular Formula: C32H34ClNO4
• Molecular Weight: 532.08 g/mol
• Exact Mass: 531.22
• IUPAC Name: 3-[3-[4-[3-chloro-1-[4-(2-methylpropyl)phenyl]propoxy]benzoyl]indol-1-yl]butanoic acid
• SMILES: CC(C)Cc1ccc(C(CCCl)Oc2ccc(C(=O)c3cn(C(C)CC(=O)O)c4ccccc34)cc2)cc1
• InChI: InChI=1S/C32H34ClNO4/c1-21(2)18-23-8-10-24(11-9-23)30(16-17-33)38-26-14-12-25(13-15-26)32(37)28-20-34(22(3)19-31(35)36)29-7-5-4-6-27(28)29/h4-15,20-22,30H,16-19H2,1-3H3,(H,35,36)
• InChIKey: MBISNFSETQONAD-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 68.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.08
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[3-chloro-1-[4-(2-methylpropyl)phenyl]propoxy]benzoyl]indol-1-yl]butanoic acid?

The IUPAC name of 3-[3-[4-[3-chloro-1-[4-(2-methylpropyl)phenyl]propoxy]benzoyl]indol-1-yl]butanoic acid (CID 139694900) is 3-[3-[4-[3-chloro-1-[4-(2-methylpropyl)phenyl]propoxy]benzoyl]indol-1-yl]butanoic acid.

What is the SMILES notation for 3-[3-[4-[3-chloro-1-[4-(2-methylpropyl)phenyl]propoxy]benzoyl]indol-1-yl]butanoic acid?

The canonical SMILES for 3-[3-[4-[3-chloro-1-[4-(2-methylpropyl)phenyl]propoxy]benzoyl]indol-1-yl]butanoic acid is CC(C)Cc1ccc(C(CCCl)Oc2ccc(C(=O)c3cn(C(C)CC(=O)O)c4ccccc34)cc2)cc1.

What is the InChIKey of 3-[3-[4-[3-chloro-1-[4-(2-methylpropyl)phenyl]propoxy]benzoyl]indol-1-yl]butanoic acid?

The InChIKey is MBISNFSETQONAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClNO4/c1-21(2)18-23-8-10-24(11-9-23)30(16-17-33)38-26-14-12-25(13-15-26)32(37)28-20-34(22(3)19-31(35)36)29-7-5-4-6-27(28)29/h4-15,20-22,30H,16-19H2,1-3H3,(H,35,36).

What are the key properties of 3-[3-[4-[3-chloro-1-[4-(2-methylpropyl)phenyl]propoxy]benzoyl]indol-1-yl]butanoic acid?

3-[3-[4-[3-chloro-1-[4-(2-methylpropyl)phenyl]propoxy]benzoyl]indol-1-yl]butanoic acid has a molecular weight of 532.08 g/mol, XLogP of 7.86, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[3-chloro-1-[4-(2-methylpropyl)phenyl]propoxy]benzoyl]indol-1-yl]butanoic acid is sourced from PubChem (CID 139694900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).