4-[(1S)-1-[[5-(3,5-difluorophenyl)-1-[(1R)-1-naphthalen-2-ylethyl]indole-7-carbonyl]amino]ethyl]benzoic acid

C36H28F2N2O3 — CID 176771185

About 4-[(1S)-1-[[5-(3,5-difluorophenyl)-1-[(1R)-1-naphthalen-2-ylethyl]indole-7-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[5-(3,5-difluorophenyl)-1-[(1R)-1-naphthalen-2-ylethyl]indole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 176771185) has the molecular formula C36H28F2N2O3 and a molecular weight of 574.63 g/mol. Its IUPAC name is 4-[(1S)-1-[[5-(3,5-difluorophenyl)-1-[(1R)-1-naphthalen-2-ylethyl]indole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[5-(3,5-difluorophenyl)-1-[(1R)-1-naphthalen-2-ylethyl]indole-7-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 176771185
• Molecular Formula: C36H28F2N2O3
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.21
• IUPAC Name: 4-[(1S)-1-[[5-(3,5-difluorophenyl)-1-[(1R)-1-naphthalen-2-ylethyl]indole-7-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](NC(=O)c1cc(-c2cc(F)cc(F)c2)cc2ccn([C@H](C)c3ccc4ccccc4c3)c12)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C36H28F2N2O3/c1-21(23-7-10-25(11-8-23)36(42)43)39-35(41)33-19-29(30-17-31(37)20-32(38)18-30)16-28-13-14-40(34(28)33)22(2)26-12-9-24-5-3-4-6-27(24)15-26/h3-22H,1-2H3,(H,39,41)(H,42,43)/t21-,22+/m0/s1
• InChIKey: RDHSKGFEXRAPOD-FCHUYYIVSA-N
• XLogP: 8.54
• TPSA: 71.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[5-(3,5-difluorophenyl)-1-[(1R)-1-naphthalen-2-ylethyl]indole-7-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(1S)-1-[[5-(3,5-difluorophenyl)-1-[(1R)-1-naphthalen-2-ylethyl]indole-7-carbonyl]amino]ethyl]benzoic acid (CID 176771185) is 4-[(1S)-1-[[5-(3,5-difluorophenyl)-1-[(1R)-1-naphthalen-2-ylethyl]indole-7-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[(1S)-1-[[5-(3,5-difluorophenyl)-1-[(1R)-1-naphthalen-2-ylethyl]indole-7-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1S)-1-[[5-(3,5-difluorophenyl)-1-[(1R)-1-naphthalen-2-ylethyl]indole-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(-c2cc(F)cc(F)c2)cc2ccn([C@H](C)c3ccc4ccccc4c3)c12)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(1S)-1-[[5-(3,5-difluorophenyl)-1-[(1R)-1-naphthalen-2-ylethyl]indole-7-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is RDHSKGFEXRAPOD-FCHUYYIVSA-N. The full InChI is InChI=1S/C36H28F2N2O3/c1-21(23-7-10-25(11-8-23)36(42)43)39-35(41)33-19-29(30-17-31(37)20-32(38)18-30)16-28-13-14-40(34(28)33)22(2)26-12-9-24-5-3-4-6-27(24)15-26/h3-22H,1-2H3,(H,39,41)(H,42,43)/t21-,22+/m0/s1.

What are the key properties of 4-[(1S)-1-[[5-(3,5-difluorophenyl)-1-[(1R)-1-naphthalen-2-ylethyl]indole-7-carbonyl]amino]ethyl]benzoic acid?

4-[(1S)-1-[[5-(3,5-difluorophenyl)-1-[(1R)-1-naphthalen-2-ylethyl]indole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 574.63 g/mol, XLogP of 8.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[5-(3,5-difluorophenyl)-1-[(1R)-1-naphthalen-2-ylethyl]indole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 176771185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).