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

C24H28F3NO3 — CID 58020506

IUPACtert-butyl 5-[[4-propan-2-yl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)c1ccc(COc2ccc3c(c2)CCN3C(=O)OC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C24H28F3NO3/c1-15(2)19-8-6-16(12-20(19)24(25,26)27)14-30-18-7-9-21-17(13-18)10-11-28(21)22(29)31-23(3,4)5/h6-9,12-13,15H,10-11,14H2,1-5H3
InChIKeyFPYXMXIWTGQWAF-UHFFFAOYSA-N
MW435.49 g/mol
LogP6.71
Rot. Bonds4

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

tert-butyl 5-[[4-propan-2-yl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate (PubChem CID 58020506) has the molecular formula C24H28F3NO3 and a molecular weight of 435.49 g/mol. Its IUPAC name is tert-butyl 5-[[4-propan-2-yl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[4-propan-2-yl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate
PubChem CID58020506
Molecular FormulaC24H28F3NO3
Molecular Weight435.49 g/mol
Exact Mass435.20
IUPAC Nametert-butyl 5-[[4-propan-2-yl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)c1ccc(COc2ccc3c(c2)CCN3C(=O)OC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C24H28F3NO3/c1-15(2)19-8-6-16(12-20(19)24(25,26)27)14-30-18-7-9-21-17(13-18)10-11-28(21)22(29)31-23(3,4)5/h6-9,12-13,15H,10-11,14H2,1-5H3
InChIKeyFPYXMXIWTGQWAF-UHFFFAOYSA-N
XLogP6.71
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.49
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[4-propan-2-yl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 5-[[4-propan-2-yl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate (CID 58020506) is tert-butyl 5-[[4-propan-2-yl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[4-propan-2-yl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[4-propan-2-yl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate is CC(C)c1ccc(COc2ccc3c(c2)CCN3C(=O)OC(C)(C)C)cc1C(F)(F)F.
What is the InChIKey of tert-butyl 5-[[4-propan-2-yl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate?
The InChIKey is FPYXMXIWTGQWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3NO3/c1-15(2)19-8-6-16(12-20(19)24(25,26)27)14-30-18-7-9-21-17(13-18)10-11-28(21)22(29)31-23(3,4)5/h6-9,12-13,15H,10-11,14H2,1-5H3.
What are the key properties of tert-butyl 5-[[4-propan-2-yl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate?
tert-butyl 5-[[4-propan-2-yl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate has a molecular weight of 435.49 g/mol, XLogP of 6.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[4-propan-2-yl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 58020506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).