2-[3-[[1,2-dimethyl-6-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid

C31H31F3N2O4 — CID 171845615

About 2-[3-[[1,2-dimethyl-6-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid

2-[3-[[1,2-dimethyl-6-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 171845615) has the molecular formula C31H31F3N2O4 and a molecular weight of 552.59 g/mol. Its IUPAC name is 2-[3-[[1,2-dimethyl-6-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[[1,2-dimethyl-6-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
• PubChem CID: 171845615
• Molecular Formula: C31H31F3N2O4
• Molecular Weight: 552.59 g/mol
• Exact Mass: 552.22
• IUPAC Name: 2-[3-[[1,2-dimethyl-6-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
• SMILES: Cc1c(Cc2cccc(OC(C)(C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(F)(F)F)c3)cc2n1C
• InChI: InChI=1S/C31H31F3N2O4/c1-18(21-9-7-10-23(16-21)31(32,33)34)35-28(37)22-12-13-25-26(19(2)36(5)27(25)17-22)15-20-8-6-11-24(14-20)40-30(3,4)29(38)39/h6-14,16-18H,15H2,1-5H3,(H,35,37)(H,38,39)/t18-/m0/s1
• InChIKey: UPYZQNBWGFIDTQ-SFHVURJKSA-N
• XLogP: 6.83
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.59
LogP ≤ 5	6.83
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-[[1,2-dimethyl-6-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[3-[[1,2-dimethyl-6-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid (CID 171845615) is 2-[3-[[1,2-dimethyl-6-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[3-[[1,2-dimethyl-6-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[3-[[1,2-dimethyl-6-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid is Cc1c(Cc2cccc(OC(C)(C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(F)(F)F)c3)cc2n1C.

What is the InChIKey of 2-[3-[[1,2-dimethyl-6-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid?

The InChIKey is UPYZQNBWGFIDTQ-SFHVURJKSA-N. The full InChI is InChI=1S/C31H31F3N2O4/c1-18(21-9-7-10-23(16-21)31(32,33)34)35-28(37)22-12-13-25-26(19(2)36(5)27(25)17-22)15-20-8-6-11-24(14-20)40-30(3,4)29(38)39/h6-14,16-18H,15H2,1-5H3,(H,35,37)(H,38,39)/t18-/m0/s1.

What are the key properties of 2-[3-[[1,2-dimethyl-6-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid?

2-[3-[[1,2-dimethyl-6-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 552.59 g/mol, XLogP of 6.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[1,2-dimethyl-6-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 171845615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).