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

C36H26FN3O3 — CID 176771595

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

4-[(1S)-1-[[5-(3-cyano-5-fluorophenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 176771595) has the molecular formula C36H26FN3O3 and a molecular weight of 567.62 g/mol. Its IUPAC name is 4-[(1S)-1-[[5-(3-cyano-5-fluorophenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[5-(3-cyano-5-fluorophenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 176771595
• Molecular Formula: C36H26FN3O3
• Molecular Weight: 567.62 g/mol
• Exact Mass: 567.20
• IUPAC Name: 4-[(1S)-1-[[5-(3-cyano-5-fluorophenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](NC(=O)c1cc(-c2cc(F)cc(C#N)c2)cc2ccn(Cc3ccc4ccccc4c3)c12)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C36H26FN3O3/c1-22(25-8-10-27(11-9-25)36(42)43)39-35(41)33-19-31(30-15-24(20-38)16-32(37)18-30)17-29-12-13-40(34(29)33)21-23-6-7-26-4-2-3-5-28(26)14-23/h2-19,22H,21H2,1H3,(H,39,41)(H,42,43)/t22-/m0/s1
• InChIKey: OUYHGVOYLQZZEI-QFIPXVFZSA-N
• XLogP: 7.71
• TPSA: 95.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.62
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[(1S)-1-[[5-(3-cyano-5-fluorophenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]ethyl]benzoic acid (CID 176771595) is 4-[(1S)-1-[[5-(3-cyano-5-fluorophenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]ethyl]benzoic acid.

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

The canonical SMILES for 4-[(1S)-1-[[5-(3-cyano-5-fluorophenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(-c2cc(F)cc(C#N)c2)cc2ccn(Cc3ccc4ccccc4c3)c12)c1ccc(C(=O)O)cc1.

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

The InChIKey is OUYHGVOYLQZZEI-QFIPXVFZSA-N. The full InChI is InChI=1S/C36H26FN3O3/c1-22(25-8-10-27(11-9-25)36(42)43)39-35(41)33-19-31(30-15-24(20-38)16-32(37)18-30)17-29-12-13-40(34(29)33)21-23-6-7-26-4-2-3-5-28(26)14-23/h2-19,22H,21H2,1H3,(H,39,41)(H,42,43)/t22-/m0/s1.

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

4-[(1S)-1-[[5-(3-cyano-5-fluorophenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 567.62 g/mol, XLogP of 7.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[5-(3-cyano-5-fluorophenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 176771595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).