(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid

C33H35F3N2O4 — CID 71099717

About (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid

(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid (PubChem CID 71099717) has the molecular formula C33H35F3N2O4 and a molecular weight of 580.65 g/mol. Its IUPAC name is (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid
• PubChem CID: 71099717
• Molecular Formula: C33H35F3N2O4
• Molecular Weight: 580.65 g/mol
• Exact Mass: 580.25
• IUPAC Name: (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid
• SMILES: Cc1c(C)n(Cc2cc(O[C@@H](C)C(=O)O)cc(C(F)(F)F)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12
• InChI: InChI=1S/C33H35F3N2O4/c1-18(2)24-8-7-9-25(14-24)20(4)37-31(39)26-10-11-30-29(15-26)19(3)21(5)38(30)17-23-12-27(33(34,35)36)16-28(13-23)42-22(6)32(40)41/h7-16,18,20,22H,17H2,1-6H3,(H,37,39)(H,40,41)/t20-,22-/m0/s1
• InChIKey: TXTHWTATFQAZNK-UNMCSNQZSA-N
• XLogP: 7.79
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.65
LogP ≤ 5	7.79
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 (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid?

The IUPAC name of (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid (CID 71099717) is (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid.

What is the SMILES notation for (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid?

The canonical SMILES for (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid is Cc1c(C)n(Cc2cc(O[C@@H](C)C(=O)O)cc(C(F)(F)F)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12.

What is the InChIKey of (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid?

The InChIKey is TXTHWTATFQAZNK-UNMCSNQZSA-N. The full InChI is InChI=1S/C33H35F3N2O4/c1-18(2)24-8-7-9-25(14-24)20(4)37-31(39)26-10-11-30-29(15-26)19(3)21(5)38(30)17-23-12-27(33(34,35)36)16-28(13-23)42-22(6)32(40)41/h7-16,18,20,22H,17H2,1-6H3,(H,37,39)(H,40,41)/t20-,22-/m0/s1.

What are the key properties of (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid?

(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid has a molecular weight of 580.65 g/mol, XLogP of 7.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid is sourced from PubChem (CID 71099717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).