tert-butyl 5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate

C25H30F3NO3 — CID 58020700

IUPACtert-butyl 5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)Cc1ccc(COc2ccc3c(c2)CCN3C(=O)OC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C25H30F3NO3/c1-16(2)12-18-7-6-17(13-21(18)25(26,27)28)15-31-20-8-9-22-19(14-20)10-11-29(22)23(30)32-24(3,4)5/h6-9,13-14,16H,10-12,15H2,1-5H3
InChIKeyVHEWAYWTAALTEU-UHFFFAOYSA-N
MW449.51 g/mol
LogP6.78
Rot. Bonds5

About tert-butyl 5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate

tert-butyl 5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate (PubChem CID 58020700) has the molecular formula C25H30F3NO3 and a molecular weight of 449.51 g/mol. Its IUPAC name is tert-butyl 5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate
PubChem CID58020700
Molecular FormulaC25H30F3NO3
Molecular Weight449.51 g/mol
Exact Mass449.22
IUPAC Nametert-butyl 5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)Cc1ccc(COc2ccc3c(c2)CCN3C(=O)OC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C25H30F3NO3/c1-16(2)12-18-7-6-17(13-21(18)25(26,27)28)15-31-20-8-9-22-19(14-20)10-11-29(22)23(30)32-24(3,4)5/h6-9,13-14,16H,10-12,15H2,1-5H3
InChIKeyVHEWAYWTAALTEU-UHFFFAOYSA-N
XLogP6.78
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate (CID 58020700) is tert-butyl 5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate is CC(C)Cc1ccc(COc2ccc3c(c2)CCN3C(=O)OC(C)(C)C)cc1C(F)(F)F.
What is the InChIKey of tert-butyl 5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate?
The InChIKey is VHEWAYWTAALTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3NO3/c1-16(2)12-18-7-6-17(13-21(18)25(26,27)28)15-31-20-8-9-22-19(14-20)10-11-29(22)23(30)32-24(3,4)5/h6-9,13-14,16H,10-12,15H2,1-5H3.
What are the key properties of tert-butyl 5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate?
tert-butyl 5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate has a molecular weight of 449.51 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 58020700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).