4-[[[5-(3-cyano-5-fluorophenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid

C35H24FN3O3 — CID 176771708

About 4-[[[5-(3-cyano-5-fluorophenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid

4-[[[5-(3-cyano-5-fluorophenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid (PubChem CID 176771708) has the molecular formula C35H24FN3O3 and a molecular weight of 553.59 g/mol. Its IUPAC name is 4-[[[5-(3-cyano-5-fluorophenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[5-(3-cyano-5-fluorophenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid
• PubChem CID: 176771708
• Molecular Formula: C35H24FN3O3
• Molecular Weight: 553.59 g/mol
• Exact Mass: 553.18
• IUPAC Name: 4-[[[5-(3-cyano-5-fluorophenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid
• SMILES: N#Cc1cc(F)cc(-c2cc(C(=O)NCc3ccc(C(=O)O)cc3)c3c(ccn3Cc3ccc4ccccc4c3)c2)c1
• InChI: InChI=1S/C35H24FN3O3/c36-31-15-24(19-37)14-29(17-31)30-16-28-11-12-39(21-23-7-8-25-3-1-2-4-27(25)13-23)33(28)32(18-30)34(40)38-20-22-5-9-26(10-6-22)35(41)42/h1-18H,20-21H2,(H,38,40)(H,41,42)
• InChIKey: VRQVUAWCJNYISE-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 95.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.59
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[[[5-(3-cyano-5-fluorophenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid (CID 176771708) is 4-[[[5-(3-cyano-5-fluorophenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid.

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

The canonical SMILES for 4-[[[5-(3-cyano-5-fluorophenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid is N#Cc1cc(F)cc(-c2cc(C(=O)NCc3ccc(C(=O)O)cc3)c3c(ccn3Cc3ccc4ccccc4c3)c2)c1.

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

The InChIKey is VRQVUAWCJNYISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24FN3O3/c36-31-15-24(19-37)14-29(17-31)30-16-28-11-12-39(21-23-7-8-25-3-1-2-4-27(25)13-23)33(28)32(18-30)34(40)38-20-22-5-9-26(10-6-22)35(41)42/h1-18H,20-21H2,(H,38,40)(H,41,42).

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

4-[[[5-(3-cyano-5-fluorophenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid has a molecular weight of 553.59 g/mol, XLogP of 7.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[5-(3-cyano-5-fluorophenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 176771708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).