7-(2-cyclohexyl-6-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid

C35H35NO3 — CID 68939529

About 7-(2-cyclohexyl-6-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid

7-(2-cyclohexyl-6-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid (PubChem CID 68939529) has the molecular formula C35H35NO3 and a molecular weight of 517.67 g/mol. Its IUPAC name is 7-(2-cyclohexyl-6-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-(2-cyclohexyl-6-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
• PubChem CID: 68939529
• Molecular Formula: C35H35NO3
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.26
• IUPAC Name: 7-(2-cyclohexyl-6-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
• SMILES: Cc1cccc(C2CCCCC2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)[nH]c12
• InChI: InChI=1S/C35H35NO3/c1-23-11-7-17-27(25-12-3-2-4-13-25)32(23)30-19-9-18-28-29(34(35(37)38)36-33(28)30)20-10-22-39-31-21-8-15-24-14-5-6-16-26(24)31/h5-9,11,14-19,21,25,36H,2-4,10,12-13,20,22H2,1H3,(H,37,38)
• InChIKey: WKXSKKPHSOXXEQ-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 62.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(2-cyclohexyl-6-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?

The IUPAC name of 7-(2-cyclohexyl-6-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid (CID 68939529) is 7-(2-cyclohexyl-6-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid.

What is the SMILES notation for 7-(2-cyclohexyl-6-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?

The canonical SMILES for 7-(2-cyclohexyl-6-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid is Cc1cccc(C2CCCCC2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)[nH]c12.

What is the InChIKey of 7-(2-cyclohexyl-6-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?

The InChIKey is WKXSKKPHSOXXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35NO3/c1-23-11-7-17-27(25-12-3-2-4-13-25)32(23)30-19-9-18-28-29(34(35(37)38)36-33(28)30)20-10-22-39-31-21-8-15-24-14-5-6-16-26(24)31/h5-9,11,14-19,21,25,36H,2-4,10,12-13,20,22H2,1H3,(H,37,38).

What are the key properties of 7-(2-cyclohexyl-6-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?

7-(2-cyclohexyl-6-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid has a molecular weight of 517.67 g/mol, XLogP of 9.05, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-cyclohexyl-6-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 68939529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).