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

C25H30F3NO4 — CID 58020534

IUPACtert-butyl 4-methyl-5-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate
SMILESCc1c(OCc2ccc(C(C)C)c(OC(F)(F)F)c2)ccc2c1CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C25H30F3NO4/c1-15(2)18-8-7-17(13-22(18)32-25(26,27)28)14-31-21-10-9-20-19(16(21)3)11-12-29(20)23(30)33-24(4,5)6/h7-10,13,15H,11-12,14H2,1-6H3
InChIKeyHJXPOHXWXLDNDE-UHFFFAOYSA-N
MW465.51 g/mol
LogP6.89
Rot. Bonds5

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

tert-butyl 4-methyl-5-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate (PubChem CID 58020534) has the molecular formula C25H30F3NO4 and a molecular weight of 465.51 g/mol. Its IUPAC name is tert-butyl 4-methyl-5-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-5-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate
PubChem CID58020534
Molecular FormulaC25H30F3NO4
Molecular Weight465.51 g/mol
Exact Mass465.21
IUPAC Nametert-butyl 4-methyl-5-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate
SMILESCc1c(OCc2ccc(C(C)C)c(OC(F)(F)F)c2)ccc2c1CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C25H30F3NO4/c1-15(2)18-8-7-17(13-22(18)32-25(26,27)28)14-31-21-10-9-20-19(16(21)3)11-12-29(20)23(30)33-24(4,5)6/h7-10,13,15H,11-12,14H2,1-6H3
InChIKeyHJXPOHXWXLDNDE-UHFFFAOYSA-N
XLogP6.89
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-5-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 4-methyl-5-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate (CID 58020534) is tert-butyl 4-methyl-5-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-5-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-5-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate is Cc1c(OCc2ccc(C(C)C)c(OC(F)(F)F)c2)ccc2c1CCN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-methyl-5-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate?
The InChIKey is HJXPOHXWXLDNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3NO4/c1-15(2)18-8-7-17(13-22(18)32-25(26,27)28)14-31-21-10-9-20-19(16(21)3)11-12-29(20)23(30)33-24(4,5)6/h7-10,13,15H,11-12,14H2,1-6H3.
What are the key properties of tert-butyl 4-methyl-5-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate?
tert-butyl 4-methyl-5-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate has a molecular weight of 465.51 g/mol, XLogP of 6.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-5-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 58020534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).