3-(3-naphthalen-1-yloxypropyl)-7-[2-(2-pyridin-4-ylphenyl)ethenyl]-1H-indole-2-carboxylic acid

C35H28N2O3 — CID 68936428

About 3-(3-naphthalen-1-yloxypropyl)-7-[2-(2-pyridin-4-ylphenyl)ethenyl]-1H-indole-2-carboxylic acid

3-(3-naphthalen-1-yloxypropyl)-7-[2-(2-pyridin-4-ylphenyl)ethenyl]-1H-indole-2-carboxylic acid (PubChem CID 68936428) has the molecular formula C35H28N2O3 and a molecular weight of 524.62 g/mol. Its IUPAC name is 3-(3-naphthalen-1-yloxypropyl)-7-[2-(2-pyridin-4-ylphenyl)ethenyl]-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(3-naphthalen-1-yloxypropyl)-7-[2-(2-pyridin-4-ylphenyl)ethenyl]-1H-indole-2-carboxylic acid
• PubChem CID: 68936428
• Molecular Formula: C35H28N2O3
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.21
• IUPAC Name: 3-(3-naphthalen-1-yloxypropyl)-7-[2-(2-pyridin-4-ylphenyl)ethenyl]-1H-indole-2-carboxylic acid
• SMILES: O=C(O)c1[nH]c2c(C=Cc3ccccc3-c3ccncc3)cccc2c1CCCOc1cccc2ccccc12
• InChI: InChI=1S/C35H28N2O3/c38-35(39)34-31(15-7-23-40-32-16-6-10-24-8-2-4-13-29(24)32)30-14-5-11-27(33(30)37-34)18-17-25-9-1-3-12-28(25)26-19-21-36-22-20-26/h1-6,8-14,16-22,37H,7,15,23H2,(H,38,39)
• InChIKey: JWOVNBUKZQFXOH-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 75.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	8.26
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-naphthalen-1-yloxypropyl)-7-[2-(2-pyridin-4-ylphenyl)ethenyl]-1H-indole-2-carboxylic acid?

The IUPAC name of 3-(3-naphthalen-1-yloxypropyl)-7-[2-(2-pyridin-4-ylphenyl)ethenyl]-1H-indole-2-carboxylic acid (CID 68936428) is 3-(3-naphthalen-1-yloxypropyl)-7-[2-(2-pyridin-4-ylphenyl)ethenyl]-1H-indole-2-carboxylic acid.

What is the SMILES notation for 3-(3-naphthalen-1-yloxypropyl)-7-[2-(2-pyridin-4-ylphenyl)ethenyl]-1H-indole-2-carboxylic acid?

The canonical SMILES for 3-(3-naphthalen-1-yloxypropyl)-7-[2-(2-pyridin-4-ylphenyl)ethenyl]-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2c(C=Cc3ccccc3-c3ccncc3)cccc2c1CCCOc1cccc2ccccc12.

What is the InChIKey of 3-(3-naphthalen-1-yloxypropyl)-7-[2-(2-pyridin-4-ylphenyl)ethenyl]-1H-indole-2-carboxylic acid?

The InChIKey is JWOVNBUKZQFXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N2O3/c38-35(39)34-31(15-7-23-40-32-16-6-10-24-8-2-4-13-29(24)32)30-14-5-11-27(33(30)37-34)18-17-25-9-1-3-12-28(25)26-19-21-36-22-20-26/h1-6,8-14,16-22,37H,7,15,23H2,(H,38,39).

What are the key properties of 3-(3-naphthalen-1-yloxypropyl)-7-[2-(2-pyridin-4-ylphenyl)ethenyl]-1H-indole-2-carboxylic acid?

3-(3-naphthalen-1-yloxypropyl)-7-[2-(2-pyridin-4-ylphenyl)ethenyl]-1H-indole-2-carboxylic acid has a molecular weight of 524.62 g/mol, XLogP of 8.26, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-naphthalen-1-yloxypropyl)-7-[2-(2-pyridin-4-ylphenyl)ethenyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 68936428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).