4-[(1S)-1-[[1-[(3,5-dibromophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid

C25H22Br2N2O3 — CID 23660678

About 4-[(1S)-1-[[1-[(3,5-dibromophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[1-[(3,5-dibromophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 23660678) has the molecular formula C25H22Br2N2O3 and a molecular weight of 558.27 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-[(3,5-dibromophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[1-[(3,5-dibromophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 23660678
• Molecular Formula: C25H22Br2N2O3
• Molecular Weight: 558.27 g/mol
• Exact Mass: 556.00
• IUPAC Name: 4-[(1S)-1-[[1-[(3,5-dibromophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](NC(=O)c1cccc2c1N(Cc1cc(Br)cc(Br)c1)CC2)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C25H22Br2N2O3/c1-15(17-5-7-19(8-6-17)25(31)32)28-24(30)22-4-2-3-18-9-10-29(23(18)22)14-16-11-20(26)13-21(27)12-16/h2-8,11-13,15H,9-10,14H2,1H3,(H,28,30)(H,31,32)/t15-/m0/s1
• InChIKey: IPBLMCOCQXORPP-HNNXBMFYSA-N
• XLogP: 5.96
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.27
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-[(3,5-dibromophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(1S)-1-[[1-[(3,5-dibromophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid (CID 23660678) is 4-[(1S)-1-[[1-[(3,5-dibromophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[(1S)-1-[[1-[(3,5-dibromophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1S)-1-[[1-[(3,5-dibromophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cccc2c1N(Cc1cc(Br)cc(Br)c1)CC2)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(1S)-1-[[1-[(3,5-dibromophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is IPBLMCOCQXORPP-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H22Br2N2O3/c1-15(17-5-7-19(8-6-17)25(31)32)28-24(30)22-4-2-3-18-9-10-29(23(18)22)14-16-11-20(26)13-21(27)12-16/h2-8,11-13,15H,9-10,14H2,1H3,(H,28,30)(H,31,32)/t15-/m0/s1.

What are the key properties of 4-[(1S)-1-[[1-[(3,5-dibromophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?

4-[(1S)-1-[[1-[(3,5-dibromophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 558.27 g/mol, XLogP of 5.96, 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-[(3,5-dibromophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 23660678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).