3-[[1-methyl-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]amino]benzoic acid

C36H34N4O4 — CID 118394971

About 3-[[1-methyl-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]amino]benzoic acid

3-[[1-methyl-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]amino]benzoic acid (PubChem CID 118394971) has the molecular formula C36H34N4O4 and a molecular weight of 586.69 g/mol. Its IUPAC name is 3-[[1-methyl-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[1-methyl-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]amino]benzoic acid
• PubChem CID: 118394971
• Molecular Formula: C36H34N4O4
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.26
• IUPAC Name: 3-[[1-methyl-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]amino]benzoic acid
• SMILES: Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)Nc3cccc(C(=O)O)c3)n(C)c12
• InChI: InChI=1S/C36H34N4O4/c1-22-32(23(2)40(4)38-22)30-17-9-16-28-29(18-10-20-44-31-19-8-12-24-11-5-6-15-27(24)31)34(39(3)33(28)30)35(41)37-26-14-7-13-25(21-26)36(42)43/h5-9,11-17,19,21H,10,18,20H2,1-4H3,(H,37,41)(H,42,43)
• InChIKey: FPISBXJPYHDUDL-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 98.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
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-[[1-methyl-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]amino]benzoic acid?

The IUPAC name of 3-[[1-methyl-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]amino]benzoic acid (CID 118394971) is 3-[[1-methyl-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]amino]benzoic acid.

What is the SMILES notation for 3-[[1-methyl-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]amino]benzoic acid?

The canonical SMILES for 3-[[1-methyl-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]amino]benzoic acid is Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)Nc3cccc(C(=O)O)c3)n(C)c12.

What is the InChIKey of 3-[[1-methyl-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]amino]benzoic acid?

The InChIKey is FPISBXJPYHDUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O4/c1-22-32(23(2)40(4)38-22)30-17-9-16-28-29(18-10-20-44-31-19-8-12-24-11-5-6-15-27(24)31)34(39(3)33(28)30)35(41)37-26-14-7-13-25(21-26)36(42)43/h5-9,11-17,19,21H,10,18,20H2,1-4H3,(H,37,41)(H,42,43).

What are the key properties of 3-[[1-methyl-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]amino]benzoic acid?

3-[[1-methyl-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]amino]benzoic acid has a molecular weight of 586.69 g/mol, XLogP of 7.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-methyl-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 118394971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).