4-[(1S)-1-[[1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid

C26H22BrF3N2O3 — CID 23660845

About 4-[(1S)-1-[[1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 23660845) has the molecular formula C26H22BrF3N2O3 and a molecular weight of 547.37 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 23660845
• Molecular Formula: C26H22BrF3N2O3
• Molecular Weight: 547.37 g/mol
• Exact Mass: 546.08
• IUPAC Name: 4-[(1S)-1-[[1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](NC(=O)c1cccc2c1N(Cc1ccc(C(F)(F)F)cc1Br)CC2)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C26H22BrF3N2O3/c1-15(16-5-7-18(8-6-16)25(34)35)31-24(33)21-4-2-3-17-11-12-32(23(17)21)14-19-9-10-20(13-22(19)27)26(28,29)30/h2-10,13,15H,11-12,14H2,1H3,(H,31,33)(H,34,35)/t15-/m0/s1
• InChIKey: RGMPYKXUSAPTPK-HNNXBMFYSA-N
• XLogP: 6.22
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.37
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(1S)-1-[[1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid (CID 23660845) is 4-[(1S)-1-[[1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[(1S)-1-[[1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1S)-1-[[1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cccc2c1N(Cc1ccc(C(F)(F)F)cc1Br)CC2)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(1S)-1-[[1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is RGMPYKXUSAPTPK-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H22BrF3N2O3/c1-15(16-5-7-18(8-6-16)25(34)35)31-24(33)21-4-2-3-17-11-12-32(23(17)21)14-19-9-10-20(13-22(19)27)26(28,29)30/h2-10,13,15H,11-12,14H2,1H3,(H,31,33)(H,34,35)/t15-/m0/s1.

What are the key properties of 4-[(1S)-1-[[1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?

4-[(1S)-1-[[1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 547.37 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 23660845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).