2-[4-[[5-[3-[(4-bromophenyl)methylamino]oxiran-2-yl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid

C33H29BrN2O3 — CID 123742898

About 2-[4-[[5-[3-[(4-bromophenyl)methylamino]oxiran-2-yl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[5-[3-[(4-bromophenyl)methylamino]oxiran-2-yl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 123742898) has the molecular formula C33H29BrN2O3 and a molecular weight of 581.51 g/mol. Its IUPAC name is 2-[4-[[5-[3-[(4-bromophenyl)methylamino]oxiran-2-yl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-[3-[(4-bromophenyl)methylamino]oxiran-2-yl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 123742898
• Molecular Formula: C33H29BrN2O3
• Molecular Weight: 581.51 g/mol
• Exact Mass: 580.14
• IUPAC Name: 2-[4-[[5-[3-[(4-bromophenyl)methylamino]oxiran-2-yl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
• SMILES: Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C3OC3NCc3ccc(Br)cc3)cc12
• InChI: InChI=1S/C33H29BrN2O3/c1-20-21(2)36(19-23-7-11-24(12-8-23)27-5-3-4-6-28(27)33(37)38)30-16-13-25(17-29(20)30)31-32(39-31)35-18-22-9-14-26(34)15-10-22/h3-17,31-32,35H,18-19H2,1-2H3,(H,37,38)
• InChIKey: XWNYNQQLUDUWCG-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 66.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.51
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[3-[(4-bromophenyl)methylamino]oxiran-2-yl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[5-[3-[(4-bromophenyl)methylamino]oxiran-2-yl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (CID 123742898) is 2-[4-[[5-[3-[(4-bromophenyl)methylamino]oxiran-2-yl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[5-[3-[(4-bromophenyl)methylamino]oxiran-2-yl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[5-[3-[(4-bromophenyl)methylamino]oxiran-2-yl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C3OC3NCc3ccc(Br)cc3)cc12.

What is the InChIKey of 2-[4-[[5-[3-[(4-bromophenyl)methylamino]oxiran-2-yl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is XWNYNQQLUDUWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29BrN2O3/c1-20-21(2)36(19-23-7-11-24(12-8-23)27-5-3-4-6-28(27)33(37)38)30-16-13-25(17-29(20)30)31-32(39-31)35-18-22-9-14-26(34)15-10-22/h3-17,31-32,35H,18-19H2,1-2H3,(H,37,38).

What are the key properties of 2-[4-[[5-[3-[(4-bromophenyl)methylamino]oxiran-2-yl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?

2-[4-[[5-[3-[(4-bromophenyl)methylamino]oxiran-2-yl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 581.51 g/mol, XLogP of 7.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-[3-[(4-bromophenyl)methylamino]oxiran-2-yl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 123742898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).