7-(4-methyl-2-phenyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid

C34H28N2O3 — CID 68936564

About 7-(4-methyl-2-phenyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid

7-(4-methyl-2-phenyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid (PubChem CID 68936564) has the molecular formula C34H28N2O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is 7-(4-methyl-2-phenyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-(4-methyl-2-phenyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
• PubChem CID: 68936564
• Molecular Formula: C34H28N2O3
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.21
• IUPAC Name: 7-(4-methyl-2-phenyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
• SMILES: Cc1ccnc(-c2ccccc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)[nH]c12
• InChI: InChI=1S/C34H28N2O3/c1-22-19-20-35-31(24-11-3-2-4-12-24)30(22)28-16-8-15-26-27(33(34(37)38)36-32(26)28)17-9-21-39-29-18-7-13-23-10-5-6-14-25(23)29/h2-8,10-16,18-20,36H,9,17,21H2,1H3,(H,37,38)
• InChIKey: PMQWSKCMARDOJZ-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 75.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	8.07
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-(4-methyl-2-phenyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?

The IUPAC name of 7-(4-methyl-2-phenyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid (CID 68936564) is 7-(4-methyl-2-phenyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid.

What is the SMILES notation for 7-(4-methyl-2-phenyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?

The canonical SMILES for 7-(4-methyl-2-phenyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid is Cc1ccnc(-c2ccccc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)[nH]c12.

What is the InChIKey of 7-(4-methyl-2-phenyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?

The InChIKey is PMQWSKCMARDOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N2O3/c1-22-19-20-35-31(24-11-3-2-4-12-24)30(22)28-16-8-15-26-27(33(34(37)38)36-32(26)28)17-9-21-39-29-18-7-13-23-10-5-6-14-25(23)29/h2-8,10-16,18-20,36H,9,17,21H2,1H3,(H,37,38).

What are the key properties of 7-(4-methyl-2-phenyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?

7-(4-methyl-2-phenyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid has a molecular weight of 512.61 g/mol, XLogP of 8.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-methyl-2-phenyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 68936564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).