7-(2-methoxy-5-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid

C30H27NO4 — CID 68936409

About 7-(2-methoxy-5-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid

7-(2-methoxy-5-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid (PubChem CID 68936409) has the molecular formula C30H27NO4 and a molecular weight of 465.55 g/mol. Its IUPAC name is 7-(2-methoxy-5-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-(2-methoxy-5-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
• PubChem CID: 68936409
• Molecular Formula: C30H27NO4
• Molecular Weight: 465.55 g/mol
• Exact Mass: 465.19
• IUPAC Name: 7-(2-methoxy-5-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
• SMILES: COc1ccc(C)cc1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)[nH]c12
• InChI: InChI=1S/C30H27NO4/c1-19-15-16-26(34-2)25(18-19)24-12-6-11-22-23(29(30(32)33)31-28(22)24)13-7-17-35-27-14-5-9-20-8-3-4-10-21(20)27/h3-6,8-12,14-16,18,31H,7,13,17H2,1-2H3,(H,32,33)
• InChIKey: HSVJHYXLIBARDS-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 71.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.55
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-methoxy-5-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?

The IUPAC name of 7-(2-methoxy-5-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid (CID 68936409) is 7-(2-methoxy-5-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid.

What is the SMILES notation for 7-(2-methoxy-5-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?

The canonical SMILES for 7-(2-methoxy-5-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid is COc1ccc(C)cc1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)[nH]c12.

What is the InChIKey of 7-(2-methoxy-5-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?

The InChIKey is HSVJHYXLIBARDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO4/c1-19-15-16-26(34-2)25(18-19)24-12-6-11-22-23(29(30(32)33)31-28(22)24)13-7-17-35-27-14-5-9-20-8-3-4-10-21(20)27/h3-6,8-12,14-16,18,31H,7,13,17H2,1-2H3,(H,32,33).

What are the key properties of 7-(2-methoxy-5-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?

7-(2-methoxy-5-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid has a molecular weight of 465.55 g/mol, XLogP of 7.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-methoxy-5-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 68936409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).