2-[1-[3-(6-benzyl-1-propylnaphthalen-2-yl)oxypropyl]indol-5-yl]oxy-2-methylpropanoic acid

C35H37NO4 — CID 42625874

About 2-[1-[3-(6-benzyl-1-propylnaphthalen-2-yl)oxypropyl]indol-5-yl]oxy-2-methylpropanoic acid

2-[1-[3-(6-benzyl-1-propylnaphthalen-2-yl)oxypropyl]indol-5-yl]oxy-2-methylpropanoic acid (PubChem CID 42625874) has the molecular formula C35H37NO4 and a molecular weight of 535.68 g/mol. Its IUPAC name is 2-[1-[3-(6-benzyl-1-propylnaphthalen-2-yl)oxypropyl]indol-5-yl]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[1-[3-(6-benzyl-1-propylnaphthalen-2-yl)oxypropyl]indol-5-yl]oxy-2-methylpropanoic acid
• PubChem CID: 42625874
• Molecular Formula: C35H37NO4
• Molecular Weight: 535.68 g/mol
• Exact Mass: 535.27
• IUPAC Name: 2-[1-[3-(6-benzyl-1-propylnaphthalen-2-yl)oxypropyl]indol-5-yl]oxy-2-methylpropanoic acid
• SMILES: CCCc1c(OCCCn2ccc3cc(OC(C)(C)C(=O)O)ccc32)ccc2cc(Cc3ccccc3)ccc12
• InChI: InChI=1S/C35H37NO4/c1-4-9-31-30-15-12-26(22-25-10-6-5-7-11-25)23-27(30)13-17-33(31)39-21-8-19-36-20-18-28-24-29(14-16-32(28)36)40-35(2,3)34(37)38/h5-7,10-18,20,23-24H,4,8-9,19,21-22H2,1-3H3,(H,37,38)
• InChIKey: SCMAGMDUOPURTJ-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 60.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.68
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(6-benzyl-1-propylnaphthalen-2-yl)oxypropyl]indol-5-yl]oxy-2-methylpropanoic acid?

The IUPAC name of 2-[1-[3-(6-benzyl-1-propylnaphthalen-2-yl)oxypropyl]indol-5-yl]oxy-2-methylpropanoic acid (CID 42625874) is 2-[1-[3-(6-benzyl-1-propylnaphthalen-2-yl)oxypropyl]indol-5-yl]oxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[1-[3-(6-benzyl-1-propylnaphthalen-2-yl)oxypropyl]indol-5-yl]oxy-2-methylpropanoic acid?

The canonical SMILES for 2-[1-[3-(6-benzyl-1-propylnaphthalen-2-yl)oxypropyl]indol-5-yl]oxy-2-methylpropanoic acid is CCCc1c(OCCCn2ccc3cc(OC(C)(C)C(=O)O)ccc32)ccc2cc(Cc3ccccc3)ccc12.

What is the InChIKey of 2-[1-[3-(6-benzyl-1-propylnaphthalen-2-yl)oxypropyl]indol-5-yl]oxy-2-methylpropanoic acid?

The InChIKey is SCMAGMDUOPURTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37NO4/c1-4-9-31-30-15-12-26(22-25-10-6-5-7-11-25)23-27(30)13-17-33(31)39-21-8-19-36-20-18-28-24-29(14-16-32(28)36)40-35(2,3)34(37)38/h5-7,10-18,20,23-24H,4,8-9,19,21-22H2,1-3H3,(H,37,38).

What are the key properties of 2-[1-[3-(6-benzyl-1-propylnaphthalen-2-yl)oxypropyl]indol-5-yl]oxy-2-methylpropanoic acid?

2-[1-[3-(6-benzyl-1-propylnaphthalen-2-yl)oxypropyl]indol-5-yl]oxy-2-methylpropanoic acid has a molecular weight of 535.68 g/mol, XLogP of 8.05, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-(6-benzyl-1-propylnaphthalen-2-yl)oxypropyl]indol-5-yl]oxy-2-methylpropanoic acid is sourced from PubChem (CID 42625874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).