4-[[[1-(naphthalen-2-ylmethyl)-5-thiophen-3-ylindole-7-carbonyl]amino]methyl]benzoic acid

C32H24N2O3S — CID 176773199

About 4-[[[1-(naphthalen-2-ylmethyl)-5-thiophen-3-ylindole-7-carbonyl]amino]methyl]benzoic acid

4-[[[1-(naphthalen-2-ylmethyl)-5-thiophen-3-ylindole-7-carbonyl]amino]methyl]benzoic acid (PubChem CID 176773199) has the molecular formula C32H24N2O3S and a molecular weight of 516.62 g/mol. Its IUPAC name is 4-[[[1-(naphthalen-2-ylmethyl)-5-thiophen-3-ylindole-7-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[1-(naphthalen-2-ylmethyl)-5-thiophen-3-ylindole-7-carbonyl]amino]methyl]benzoic acid
• PubChem CID: 176773199
• Molecular Formula: C32H24N2O3S
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.15
• IUPAC Name: 4-[[[1-(naphthalen-2-ylmethyl)-5-thiophen-3-ylindole-7-carbonyl]amino]methyl]benzoic acid
• SMILES: O=C(O)c1ccc(CNC(=O)c2cc(-c3ccsc3)cc3ccn(Cc4ccc5ccccc5c4)c23)cc1
• InChI: InChI=1S/C32H24N2O3S/c35-31(33-18-21-5-9-24(10-6-21)32(36)37)29-17-28(27-12-14-38-20-27)16-26-11-13-34(30(26)29)19-22-7-8-23-3-1-2-4-25(23)15-22/h1-17,20H,18-19H2,(H,33,35)(H,36,37)
• InChIKey: XJERELRYCNRRDJ-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 71.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(naphthalen-2-ylmethyl)-5-thiophen-3-ylindole-7-carbonyl]amino]methyl]benzoic acid?

The IUPAC name of 4-[[[1-(naphthalen-2-ylmethyl)-5-thiophen-3-ylindole-7-carbonyl]amino]methyl]benzoic acid (CID 176773199) is 4-[[[1-(naphthalen-2-ylmethyl)-5-thiophen-3-ylindole-7-carbonyl]amino]methyl]benzoic acid.

What is the SMILES notation for 4-[[[1-(naphthalen-2-ylmethyl)-5-thiophen-3-ylindole-7-carbonyl]amino]methyl]benzoic acid?

The canonical SMILES for 4-[[[1-(naphthalen-2-ylmethyl)-5-thiophen-3-ylindole-7-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2cc(-c3ccsc3)cc3ccn(Cc4ccc5ccccc5c4)c23)cc1.

What is the InChIKey of 4-[[[1-(naphthalen-2-ylmethyl)-5-thiophen-3-ylindole-7-carbonyl]amino]methyl]benzoic acid?

The InChIKey is XJERELRYCNRRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N2O3S/c35-31(33-18-21-5-9-24(10-6-21)32(36)37)29-17-28(27-12-14-38-20-27)16-26-11-13-34(30(26)29)19-22-7-8-23-3-1-2-4-25(23)15-22/h1-17,20H,18-19H2,(H,33,35)(H,36,37).

What are the key properties of 4-[[[1-(naphthalen-2-ylmethyl)-5-thiophen-3-ylindole-7-carbonyl]amino]methyl]benzoic acid?

4-[[[1-(naphthalen-2-ylmethyl)-5-thiophen-3-ylindole-7-carbonyl]amino]methyl]benzoic acid has a molecular weight of 516.62 g/mol, XLogP of 7.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[1-(naphthalen-2-ylmethyl)-5-thiophen-3-ylindole-7-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 176773199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).