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

C25H28F3NO3 — CID 58020497

IUPACtert-butyl 5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindole-1-carboxylate
SMILESCc1c(OCc2ccc(C3CC3)c(C(F)(F)F)c2)ccc2c1CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C25H28F3NO3/c1-15-18-11-12-29(23(30)32-24(2,3)4)21(18)9-10-22(15)31-14-16-5-8-19(17-6-7-17)20(13-16)25(26,27)28/h5,8-10,13,17H,6-7,11-12,14H2,1-4H3
InChIKeyHKVAPECTTUCCAB-UHFFFAOYSA-N
MW447.50 g/mol
LogP6.77
Rot. Bonds4

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

tert-butyl 5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindole-1-carboxylate (PubChem CID 58020497) has the molecular formula C25H28F3NO3 and a molecular weight of 447.50 g/mol. Its IUPAC name is tert-butyl 5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindole-1-carboxylate
PubChem CID58020497
Molecular FormulaC25H28F3NO3
Molecular Weight447.50 g/mol
Exact Mass447.20
IUPAC Nametert-butyl 5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindole-1-carboxylate
SMILESCc1c(OCc2ccc(C3CC3)c(C(F)(F)F)c2)ccc2c1CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C25H28F3NO3/c1-15-18-11-12-29(23(30)32-24(2,3)4)21(18)9-10-22(15)31-14-16-5-8-19(17-6-7-17)20(13-16)25(26,27)28/h5,8-10,13,17H,6-7,11-12,14H2,1-4H3
InChIKeyHKVAPECTTUCCAB-UHFFFAOYSA-N
XLogP6.77
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.50
LogP ≤ 56.77
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-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindole-1-carboxylate (CID 58020497) is tert-butyl 5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindole-1-carboxylate is Cc1c(OCc2ccc(C3CC3)c(C(F)(F)F)c2)ccc2c1CCN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindole-1-carboxylate?
The InChIKey is HKVAPECTTUCCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3NO3/c1-15-18-11-12-29(23(30)32-24(2,3)4)21(18)9-10-22(15)31-14-16-5-8-19(17-6-7-17)20(13-16)25(26,27)28/h5,8-10,13,17H,6-7,11-12,14H2,1-4H3.
What are the key properties of tert-butyl 5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindole-1-carboxylate?
tert-butyl 5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindole-1-carboxylate has a molecular weight of 447.50 g/mol, XLogP of 6.77, 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-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 58020497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).