2-[3-[[6-[[(1R)-1-(3-tert-butylphenyl)-2,2,2-trifluoroethyl]carbamoyl]-2-methyl-1-(2-methylpropyl)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid

C37H43F3N2O4 — CID 171845468

About 2-[3-[[6-[[(1R)-1-(3-tert-butylphenyl)-2,2,2-trifluoroethyl]carbamoyl]-2-methyl-1-(2-methylpropyl)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid

2-[3-[[6-[[(1R)-1-(3-tert-butylphenyl)-2,2,2-trifluoroethyl]carbamoyl]-2-methyl-1-(2-methylpropyl)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 171845468) has the molecular formula C37H43F3N2O4 and a molecular weight of 636.76 g/mol. Its IUPAC name is 2-[3-[[6-[[(1R)-1-(3-tert-butylphenyl)-2,2,2-trifluoroethyl]carbamoyl]-2-methyl-1-(2-methylpropyl)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[[6-[[(1R)-1-(3-tert-butylphenyl)-2,2,2-trifluoroethyl]carbamoyl]-2-methyl-1-(2-methylpropyl)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
• PubChem CID: 171845468
• Molecular Formula: C37H43F3N2O4
• Molecular Weight: 636.76 g/mol
• Exact Mass: 636.32
• IUPAC Name: 2-[3-[[6-[[(1R)-1-(3-tert-butylphenyl)-2,2,2-trifluoroethyl]carbamoyl]-2-methyl-1-(2-methylpropyl)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
• SMILES: Cc1c(Cc2cccc(OC(C)(C)C(=O)O)c2)c2ccc(C(=O)N[C@H](c3cccc(C(C)(C)C)c3)C(F)(F)F)cc2n1CC(C)C
• InChI: InChI=1S/C37H43F3N2O4/c1-22(2)21-42-23(3)30(18-24-11-9-14-28(17-24)46-36(7,8)34(44)45)29-16-15-26(20-31(29)42)33(43)41-32(37(38,39)40)25-12-10-13-27(19-25)35(4,5)6/h9-17,19-20,22,32H,18,21H2,1-8H3,(H,41,43)(H,44,45)/t32-/m1/s1
• InChIKey: DTFIFMAZHCCYIE-JGCGQSQUSA-N
• XLogP: 8.77
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.76
LogP ≤ 5	8.77
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-[3-[[6-[[(1R)-1-(3-tert-butylphenyl)-2,2,2-trifluoroethyl]carbamoyl]-2-methyl-1-(2-methylpropyl)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[3-[[6-[[(1R)-1-(3-tert-butylphenyl)-2,2,2-trifluoroethyl]carbamoyl]-2-methyl-1-(2-methylpropyl)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid (CID 171845468) is 2-[3-[[6-[[(1R)-1-(3-tert-butylphenyl)-2,2,2-trifluoroethyl]carbamoyl]-2-methyl-1-(2-methylpropyl)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[3-[[6-[[(1R)-1-(3-tert-butylphenyl)-2,2,2-trifluoroethyl]carbamoyl]-2-methyl-1-(2-methylpropyl)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[3-[[6-[[(1R)-1-(3-tert-butylphenyl)-2,2,2-trifluoroethyl]carbamoyl]-2-methyl-1-(2-methylpropyl)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid is Cc1c(Cc2cccc(OC(C)(C)C(=O)O)c2)c2ccc(C(=O)N[C@H](c3cccc(C(C)(C)C)c3)C(F)(F)F)cc2n1CC(C)C.

What is the InChIKey of 2-[3-[[6-[[(1R)-1-(3-tert-butylphenyl)-2,2,2-trifluoroethyl]carbamoyl]-2-methyl-1-(2-methylpropyl)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid?

The InChIKey is DTFIFMAZHCCYIE-JGCGQSQUSA-N. The full InChI is InChI=1S/C37H43F3N2O4/c1-22(2)21-42-23(3)30(18-24-11-9-14-28(17-24)46-36(7,8)34(44)45)29-16-15-26(20-31(29)42)33(43)41-32(37(38,39)40)25-12-10-13-27(19-25)35(4,5)6/h9-17,19-20,22,32H,18,21H2,1-8H3,(H,41,43)(H,44,45)/t32-/m1/s1.

What are the key properties of 2-[3-[[6-[[(1R)-1-(3-tert-butylphenyl)-2,2,2-trifluoroethyl]carbamoyl]-2-methyl-1-(2-methylpropyl)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid?

2-[3-[[6-[[(1R)-1-(3-tert-butylphenyl)-2,2,2-trifluoroethyl]carbamoyl]-2-methyl-1-(2-methylpropyl)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 636.76 g/mol, XLogP of 8.77, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[6-[[(1R)-1-(3-tert-butylphenyl)-2,2,2-trifluoroethyl]carbamoyl]-2-methyl-1-(2-methylpropyl)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 171845468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).