4-[[[1-(naphthalen-2-ylmethyl)-5-thiophen-2-ylindazole-7-carbonyl]amino]methyl]benzoic acid

C31H23N3O3S — CID 176772850

About 4-[[[1-(naphthalen-2-ylmethyl)-5-thiophen-2-ylindazole-7-carbonyl]amino]methyl]benzoic acid

4-[[[1-(naphthalen-2-ylmethyl)-5-thiophen-2-ylindazole-7-carbonyl]amino]methyl]benzoic acid (PubChem CID 176772850) has the molecular formula C31H23N3O3S and a molecular weight of 517.61 g/mol. Its IUPAC name is 4-[[[1-(naphthalen-2-ylmethyl)-5-thiophen-2-ylindazole-7-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[1-(naphthalen-2-ylmethyl)-5-thiophen-2-ylindazole-7-carbonyl]amino]methyl]benzoic acid
• PubChem CID: 176772850
• Molecular Formula: C31H23N3O3S
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.15
• IUPAC Name: 4-[[[1-(naphthalen-2-ylmethyl)-5-thiophen-2-ylindazole-7-carbonyl]amino]methyl]benzoic acid
• SMILES: O=C(O)c1ccc(CNC(=O)c2cc(-c3cccs3)cc3cnn(Cc4ccc5ccccc5c4)c23)cc1
• InChI: InChI=1S/C31H23N3O3S/c35-30(32-17-20-7-11-23(12-8-20)31(36)37)27-16-25(28-6-3-13-38-28)15-26-18-33-34(29(26)27)19-21-9-10-22-4-1-2-5-24(22)14-21/h1-16,18H,17,19H2,(H,32,35)(H,36,37)
• InChIKey: QPGPHXXZARVGAD-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(naphthalen-2-ylmethyl)-5-thiophen-2-ylindazole-7-carbonyl]amino]methyl]benzoic acid?

The IUPAC name of 4-[[[1-(naphthalen-2-ylmethyl)-5-thiophen-2-ylindazole-7-carbonyl]amino]methyl]benzoic acid (CID 176772850) is 4-[[[1-(naphthalen-2-ylmethyl)-5-thiophen-2-ylindazole-7-carbonyl]amino]methyl]benzoic acid.

What is the SMILES notation for 4-[[[1-(naphthalen-2-ylmethyl)-5-thiophen-2-ylindazole-7-carbonyl]amino]methyl]benzoic acid?

The canonical SMILES for 4-[[[1-(naphthalen-2-ylmethyl)-5-thiophen-2-ylindazole-7-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2cc(-c3cccs3)cc3cnn(Cc4ccc5ccccc5c4)c23)cc1.

What is the InChIKey of 4-[[[1-(naphthalen-2-ylmethyl)-5-thiophen-2-ylindazole-7-carbonyl]amino]methyl]benzoic acid?

The InChIKey is QPGPHXXZARVGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N3O3S/c35-30(32-17-20-7-11-23(12-8-20)31(36)37)27-16-25(28-6-3-13-38-28)15-26-18-33-34(29(26)27)19-21-9-10-22-4-1-2-5-24(22)14-21/h1-16,18H,17,19H2,(H,32,35)(H,36,37).

What are the key properties of 4-[[[1-(naphthalen-2-ylmethyl)-5-thiophen-2-ylindazole-7-carbonyl]amino]methyl]benzoic acid?

4-[[[1-(naphthalen-2-ylmethyl)-5-thiophen-2-ylindazole-7-carbonyl]amino]methyl]benzoic acid has a molecular weight of 517.61 g/mol, XLogP of 6.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[1-(naphthalen-2-ylmethyl)-5-thiophen-2-ylindazole-7-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 176772850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).