3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid

C34H32N4O3 — CID 25144617

About 3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid

3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid (PubChem CID 25144617) has the molecular formula C34H32N4O3 and a molecular weight of 544.66 g/mol. Its IUPAC name is 3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
• PubChem CID: 25144617
• Molecular Formula: C34H32N4O3
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.25
• IUPAC Name: 3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
• SMILES: Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(Cc3cccnc3)c12
• InChI: InChI=1S/C34H32N4O3/c1-22-31(23(2)37(3)36-22)29-15-7-14-27-28(16-9-19-41-30-17-6-12-25-11-4-5-13-26(25)30)33(34(39)40)38(32(27)29)21-24-10-8-18-35-20-24/h4-8,10-15,17-18,20H,9,16,19,21H2,1-3H3,(H,39,40)
• InChIKey: YMZQNNNCZKIMOW-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 82.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid?

The IUPAC name of 3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid (CID 25144617) is 3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid.

What is the SMILES notation for 3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid?

The canonical SMILES for 3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid is Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(Cc3cccnc3)c12.

What is the InChIKey of 3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid?

The InChIKey is YMZQNNNCZKIMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O3/c1-22-31(23(2)37(3)36-22)29-15-7-14-27-28(16-9-19-41-30-17-6-12-25-11-4-5-13-26(25)30)33(34(39)40)38(32(27)29)21-24-10-8-18-35-20-24/h4-8,10-15,17-18,20H,9,16,19,21H2,1-3H3,(H,39,40).

What are the key properties of 3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid?

3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid has a molecular weight of 544.66 g/mol, XLogP of 6.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid is sourced from PubChem (CID 25144617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).