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

C33H28F3N3O3 — CID 71109777

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

2-[4-[[2,3-dimethyl-5-[1-[5-(trifluoromethyl)-2-pyridinyl]ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71109777) has the molecular formula C33H28F3N3O3 and a molecular weight of 571.60 g/mol. Its IUPAC name is 2-[4-[[2,3-dimethyl-5-[1-[5-(trifluoromethyl)-2-pyridinyl]ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[2,3-dimethyl-5-[1-[5-(trifluoromethyl)-2-pyridinyl]ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 71109777
• Molecular Formula: C33H28F3N3O3
• Molecular Weight: 571.60 g/mol
• Exact Mass: 571.21
• IUPAC Name: 2-[4-[[2,3-dimethyl-5-[1-[5-(trifluoromethyl)-2-pyridinyl]ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
• SMILES: Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NC(C)c3ccc(C(F)(F)F)cn3)cc12
• InChI: InChI=1S/C33H28F3N3O3/c1-19-21(3)39(18-22-8-10-23(11-9-22)26-6-4-5-7-27(26)32(41)42)30-15-12-24(16-28(19)30)31(40)38-20(2)29-14-13-25(17-37-29)33(34,35)36/h4-17,20H,18H2,1-3H3,(H,38,40)(H,41,42)
• InChIKey: ZFMUEFJLEDENFO-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.60
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[5-(trifluoromethyl)-2-pyridinyl]ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[2,3-dimethyl-5-[1-[5-(trifluoromethyl)-2-pyridinyl]ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 71109777) is 2-[4-[[2,3-dimethyl-5-[1-[5-(trifluoromethyl)-2-pyridinyl]ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

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

The canonical SMILES for 2-[4-[[2,3-dimethyl-5-[1-[5-(trifluoromethyl)-2-pyridinyl]ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NC(C)c3ccc(C(F)(F)F)cn3)cc12.

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

The InChIKey is ZFMUEFJLEDENFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3N3O3/c1-19-21(3)39(18-22-8-10-23(11-9-22)26-6-4-5-7-27(26)32(41)42)30-15-12-24(16-28(19)30)31(40)38-20(2)29-14-13-25(17-37-29)33(34,35)36/h4-17,20H,18H2,1-3H3,(H,38,40)(H,41,42).

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

2-[4-[[2,3-dimethyl-5-[1-[5-(trifluoromethyl)-2-pyridinyl]ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 571.60 g/mol, XLogP of 7.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2,3-dimethyl-5-[1-[5-(trifluoromethyl)-2-pyridinyl]ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71109777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).