2-[4-[[2,3-dimethyl-5-[1-[6-(trifluoromethyl)pyrazin-2-yl]ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

C32H27F3N4O3 — CID 78011217

About 2-[4-[[2,3-dimethyl-5-[1-[6-(trifluoromethyl)pyrazin-2-yl]ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2,3-dimethyl-5-[1-[6-(trifluoromethyl)pyrazin-2-yl]ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 78011217) has the molecular formula C32H27F3N4O3 and a molecular weight of 572.59 g/mol. Its IUPAC name is 2-[4-[[2,3-dimethyl-5-[1-[6-(trifluoromethyl)pyrazin-2-yl]ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[2,3-dimethyl-5-[1-[6-(trifluoromethyl)pyrazin-2-yl]ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 78011217
• Molecular Formula: C32H27F3N4O3
• Molecular Weight: 572.59 g/mol
• Exact Mass: 572.20
• IUPAC Name: 2-[4-[[2,3-dimethyl-5-[1-[6-(trifluoromethyl)pyrazin-2-yl]ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
• SMILES: Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NC(C)c3cncc(C(F)(F)F)n3)cc12
• InChI: InChI=1S/C32H27F3N4O3/c1-18-20(3)39(17-21-8-10-22(11-9-21)24-6-4-5-7-25(24)31(41)42)28-13-12-23(14-26(18)28)30(40)37-19(2)27-15-36-16-29(38-27)32(33,34)35/h4-16,19H,17H2,1-3H3,(H,37,40)(H,41,42)
• InChIKey: HXGDKPCWYLWUHP-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 97.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.59
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,3-dimethyl-5-[1-[6-(trifluoromethyl)pyrazin-2-yl]ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[2,3-dimethyl-5-[1-[6-(trifluoromethyl)pyrazin-2-yl]ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 78011217) is 2-[4-[[2,3-dimethyl-5-[1-[6-(trifluoromethyl)pyrazin-2-yl]ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[2,3-dimethyl-5-[1-[6-(trifluoromethyl)pyrazin-2-yl]ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[2,3-dimethyl-5-[1-[6-(trifluoromethyl)pyrazin-2-yl]ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NC(C)c3cncc(C(F)(F)F)n3)cc12.

What is the InChIKey of 2-[4-[[2,3-dimethyl-5-[1-[6-(trifluoromethyl)pyrazin-2-yl]ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is HXGDKPCWYLWUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N4O3/c1-18-20(3)39(17-21-8-10-22(11-9-21)24-6-4-5-7-25(24)31(41)42)28-13-12-23(14-26(18)28)30(40)37-19(2)27-15-36-16-29(38-27)32(33,34)35/h4-16,19H,17H2,1-3H3,(H,37,40)(H,41,42).

What are the key properties of 2-[4-[[2,3-dimethyl-5-[1-[6-(trifluoromethyl)pyrazin-2-yl]ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?

2-[4-[[2,3-dimethyl-5-[1-[6-(trifluoromethyl)pyrazin-2-yl]ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 572.59 g/mol, XLogP of 6.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2,3-dimethyl-5-[1-[6-(trifluoromethyl)pyrazin-2-yl]ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 78011217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).