7-[5-methyl-2-(2-phenylethoxy)-4-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid

C36H32N2O4 — CID 68937466

About 7-[5-methyl-2-(2-phenylethoxy)-4-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid

7-[5-methyl-2-(2-phenylethoxy)-4-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid (PubChem CID 68937466) has the molecular formula C36H32N2O4 and a molecular weight of 556.66 g/mol. Its IUPAC name is 7-[5-methyl-2-(2-phenylethoxy)-4-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[5-methyl-2-(2-phenylethoxy)-4-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
• PubChem CID: 68937466
• Molecular Formula: C36H32N2O4
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.24
• IUPAC Name: 7-[5-methyl-2-(2-phenylethoxy)-4-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
• SMILES: Cc1cnc(OCCc2ccccc2)cc1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)[nH]c12
• InChI: InChI=1S/C36H32N2O4/c1-24-23-37-33(42-21-19-25-10-3-2-4-11-25)22-31(24)30-16-8-15-28-29(35(36(39)40)38-34(28)30)17-9-20-41-32-18-7-13-26-12-5-6-14-27(26)32/h2-8,10-16,18,22-23,38H,9,17,19-21H2,1H3,(H,39,40)
• InChIKey: WNVPUZZWXMFOGP-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 84.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[5-methyl-2-(2-phenylethoxy)-4-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?

The IUPAC name of 7-[5-methyl-2-(2-phenylethoxy)-4-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid (CID 68937466) is 7-[5-methyl-2-(2-phenylethoxy)-4-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid.

What is the SMILES notation for 7-[5-methyl-2-(2-phenylethoxy)-4-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?

The canonical SMILES for 7-[5-methyl-2-(2-phenylethoxy)-4-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid is Cc1cnc(OCCc2ccccc2)cc1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)[nH]c12.

What is the InChIKey of 7-[5-methyl-2-(2-phenylethoxy)-4-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?

The InChIKey is WNVPUZZWXMFOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N2O4/c1-24-23-37-33(42-21-19-25-10-3-2-4-11-25)22-31(24)30-16-8-15-28-29(35(36(39)40)38-34(28)30)17-9-20-41-32-18-7-13-26-12-5-6-14-27(26)32/h2-8,10-16,18,22-23,38H,9,17,19-21H2,1H3,(H,39,40).

What are the key properties of 7-[5-methyl-2-(2-phenylethoxy)-4-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?

7-[5-methyl-2-(2-phenylethoxy)-4-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid has a molecular weight of 556.66 g/mol, XLogP of 8.02, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-methyl-2-(2-phenylethoxy)-4-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 68937466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).