ethyl 2-[4-[[1,2-dimethyl-6-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-3-yl]methyl]phenoxy]propanoate

C32H33F3N2O4 — CID 171845510

About ethyl 2-[4-[[1,2-dimethyl-6-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-3-yl]methyl]phenoxy]propanoate

ethyl 2-[4-[[1,2-dimethyl-6-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-3-yl]methyl]phenoxy]propanoate (PubChem CID 171845510) has the molecular formula C32H33F3N2O4 and a molecular weight of 566.62 g/mol. Its IUPAC name is ethyl 2-[4-[[1,2-dimethyl-6-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-3-yl]methyl]phenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[1,2-dimethyl-6-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-3-yl]methyl]phenoxy]propanoate
• PubChem CID: 171845510
• Molecular Formula: C32H33F3N2O4
• Molecular Weight: 566.62 g/mol
• Exact Mass: 566.24
• IUPAC Name: ethyl 2-[4-[[1,2-dimethyl-6-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-3-yl]methyl]phenoxy]propanoate
• SMILES: CCOC(=O)C(C)Oc1ccc(Cc2c(C)n(C)c3cc(C(=O)N[C@@H](C)c4ccc(C(F)(F)F)cc4)ccc23)cc1
• InChI: InChI=1S/C32H33F3N2O4/c1-6-40-31(39)21(4)41-26-14-7-22(8-15-26)17-28-20(3)37(5)29-18-24(11-16-27(28)29)30(38)36-19(2)23-9-12-25(13-10-23)32(33,34)35/h7-16,18-19,21H,6,17H2,1-5H3,(H,36,38)/t19-,21?/m0/s1
• InChIKey: XTYINXHQIIFAFR-ZQRQZVKFSA-N
• XLogP: 6.92
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.62
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
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 ethyl 2-[4-[[1,2-dimethyl-6-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-3-yl]methyl]phenoxy]propanoate?

The IUPAC name of ethyl 2-[4-[[1,2-dimethyl-6-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-3-yl]methyl]phenoxy]propanoate (CID 171845510) is ethyl 2-[4-[[1,2-dimethyl-6-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-3-yl]methyl]phenoxy]propanoate.

What is the SMILES notation for ethyl 2-[4-[[1,2-dimethyl-6-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-3-yl]methyl]phenoxy]propanoate?

The canonical SMILES for ethyl 2-[4-[[1,2-dimethyl-6-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-3-yl]methyl]phenoxy]propanoate is CCOC(=O)C(C)Oc1ccc(Cc2c(C)n(C)c3cc(C(=O)N[C@@H](C)c4ccc(C(F)(F)F)cc4)ccc23)cc1.

What is the InChIKey of ethyl 2-[4-[[1,2-dimethyl-6-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-3-yl]methyl]phenoxy]propanoate?

The InChIKey is XTYINXHQIIFAFR-ZQRQZVKFSA-N. The full InChI is InChI=1S/C32H33F3N2O4/c1-6-40-31(39)21(4)41-26-14-7-22(8-15-26)17-28-20(3)37(5)29-18-24(11-16-27(28)29)30(38)36-19(2)23-9-12-25(13-10-23)32(33,34)35/h7-16,18-19,21H,6,17H2,1-5H3,(H,36,38)/t19-,21?/m0/s1.

What are the key properties of ethyl 2-[4-[[1,2-dimethyl-6-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-3-yl]methyl]phenoxy]propanoate?

ethyl 2-[4-[[1,2-dimethyl-6-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-3-yl]methyl]phenoxy]propanoate has a molecular weight of 566.62 g/mol, XLogP of 6.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[1,2-dimethyl-6-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-3-yl]methyl]phenoxy]propanoate is sourced from PubChem (CID 171845510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).