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

C26H30F3NO3 — CID 58020467

IUPACtert-butyl 5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)ccc21
InChIInChI=1S/C26H30F3NO3/c1-25(2,3)33-24(31)30-13-12-19-15-20(9-11-23(19)30)32-16-17-8-10-21(18-6-4-5-7-18)22(14-17)26(27,28)29/h8-11,14-15,18H,4-7,12-13,16H2,1-3H3
InChIKeyWQNXONBCQWJCMC-UHFFFAOYSA-N
MW461.52 g/mol
LogP7.24
Rot. Bonds4

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

tert-butyl 5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate (PubChem CID 58020467) has the molecular formula C26H30F3NO3 and a molecular weight of 461.52 g/mol. Its IUPAC name is tert-butyl 5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate
PubChem CID58020467
Molecular FormulaC26H30F3NO3
Molecular Weight461.52 g/mol
Exact Mass461.22
IUPAC Nametert-butyl 5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)ccc21
InChIInChI=1S/C26H30F3NO3/c1-25(2,3)33-24(31)30-13-12-19-15-20(9-11-23(19)30)32-16-17-8-10-21(18-6-4-5-7-18)22(14-17)26(27,28)29/h8-11,14-15,18H,4-7,12-13,16H2,1-3H3
InChIKeyWQNXONBCQWJCMC-UHFFFAOYSA-N
XLogP7.24
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-4-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid
CID 58020541
3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-methylamino]propanoic acid
CID 58020706
3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-methylamino]propanoic acid
CID 159427868
tert-butyl 5-(4-phenylmethoxyphenyl)-2,3-dihydroindole-1-carboxylate
CID 58020909
tert-butyl 5-[[4-phenyl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate;5-[[4-phenyl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydro-1H-indole;hydrochloride
CID 158449927
1-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethanone
CID 143575673
tert-butyl 5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate;hydrochloride
CID 68832422
methyl (2R)-4-[5-[(3-cyano-4-cyclohexylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate
CID 140545438
5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indole-2-carboxylic acid
CID 169450382
tert-butyl 5-methoxy-2,3-dihydroindole-1-carboxylate
CID 10514762
1-[2-oxo-2-[5-[[4-propan-2-yl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]piperidine-2-carboxylic acid
CID 68834338
tert-butyl 5-(2-piperidin-1-ylethoxy)-2,3-dihydroindole-1-carboxylate
CID 10383009

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate (CID 58020467) is tert-butyl 5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)ccc21.
What is the InChIKey of tert-butyl 5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate?
The InChIKey is WQNXONBCQWJCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3NO3/c1-25(2,3)33-24(31)30-13-12-19-15-20(9-11-23(19)30)32-16-17-8-10-21(18-6-4-5-7-18)22(14-17)26(27,28)29/h8-11,14-15,18H,4-7,12-13,16H2,1-3H3.
What are the key properties of tert-butyl 5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate?
tert-butyl 5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate has a molecular weight of 461.52 g/mol, XLogP of 7.24, 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-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 58020467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).