1-[(4-methoxyphenyl)methyl]-3-(3-naphthalen-1-yloxyprop-1-ynyl)indole-2-carboxylic acid

C30H23NO4 — CID 25099971

About 1-[(4-methoxyphenyl)methyl]-3-(3-naphthalen-1-yloxyprop-1-ynyl)indole-2-carboxylic acid

1-[(4-methoxyphenyl)methyl]-3-(3-naphthalen-1-yloxyprop-1-ynyl)indole-2-carboxylic acid (PubChem CID 25099971) has the molecular formula C30H23NO4 and a molecular weight of 461.52 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-(3-naphthalen-1-yloxyprop-1-ynyl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(4-methoxyphenyl)methyl]-3-(3-naphthalen-1-yloxyprop-1-ynyl)indole-2-carboxylic acid
• PubChem CID: 25099971
• Molecular Formula: C30H23NO4
• Molecular Weight: 461.52 g/mol
• Exact Mass: 461.16
• IUPAC Name: 1-[(4-methoxyphenyl)methyl]-3-(3-naphthalen-1-yloxyprop-1-ynyl)indole-2-carboxylic acid
• SMILES: COc1ccc(Cn2c(C(=O)O)c(C#CCOc3cccc4ccccc34)c3ccccc32)cc1
• InChI: InChI=1S/C30H23NO4/c1-34-23-17-15-21(16-18-23)20-31-27-13-5-4-11-25(27)26(29(31)30(32)33)12-7-19-35-28-14-6-9-22-8-2-3-10-24(22)28/h2-6,8-11,13-18H,19-20H2,1H3,(H,32,33)
• InChIKey: JWPKUCVBBYZSQE-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 60.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.52
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-(3-naphthalen-1-yloxyprop-1-ynyl)indole-2-carboxylic acid?

The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-(3-naphthalen-1-yloxyprop-1-ynyl)indole-2-carboxylic acid (CID 25099971) is 1-[(4-methoxyphenyl)methyl]-3-(3-naphthalen-1-yloxyprop-1-ynyl)indole-2-carboxylic acid.

What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-(3-naphthalen-1-yloxyprop-1-ynyl)indole-2-carboxylic acid?

The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-(3-naphthalen-1-yloxyprop-1-ynyl)indole-2-carboxylic acid is COc1ccc(Cn2c(C(=O)O)c(C#CCOc3cccc4ccccc34)c3ccccc32)cc1.

What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-(3-naphthalen-1-yloxyprop-1-ynyl)indole-2-carboxylic acid?

The InChIKey is JWPKUCVBBYZSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23NO4/c1-34-23-17-15-21(16-18-23)20-31-27-13-5-4-11-25(27)26(29(31)30(32)33)12-7-19-35-28-14-6-9-22-8-2-3-10-24(22)28/h2-6,8-11,13-18H,19-20H2,1H3,(H,32,33).

What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-(3-naphthalen-1-yloxyprop-1-ynyl)indole-2-carboxylic acid?

1-[(4-methoxyphenyl)methyl]-3-(3-naphthalen-1-yloxyprop-1-ynyl)indole-2-carboxylic acid has a molecular weight of 461.52 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-methoxyphenyl)methyl]-3-(3-naphthalen-1-yloxyprop-1-ynyl)indole-2-carboxylic acid is sourced from PubChem (CID 25099971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).