tert-butyl 2-[4-(trifluoromethyl)phenyl]indole-2-carboxylate

C20H18F3NO2 — CID 150297715

IUPACtert-butyl 2-[4-(trifluoromethyl)phenyl]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(c2ccc(C(F)(F)F)cc2)C=c2ccccc2=N1
InChIInChI=1S/C20H18F3NO2/c1-18(2,3)26-17(25)19(12-13-6-4-5-7-16(13)24-19)14-8-10-15(11-9-14)20(21,22)23/h4-12H,1-3H3
InChIKeyGIXWVCNAPDCVCP-UHFFFAOYSA-N
MW361.36 g/mol
LogP3.36
Rot. Bonds2

About tert-butyl 2-[4-(trifluoromethyl)phenyl]indole-2-carboxylate

tert-butyl 2-[4-(trifluoromethyl)phenyl]indole-2-carboxylate (PubChem CID 150297715) has the molecular formula C20H18F3NO2 and a molecular weight of 361.36 g/mol. Its IUPAC name is tert-butyl 2-[4-(trifluoromethyl)phenyl]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(trifluoromethyl)phenyl]indole-2-carboxylate
PubChem CID150297715
Molecular FormulaC20H18F3NO2
Molecular Weight361.36 g/mol
Exact Mass361.13
IUPAC Nametert-butyl 2-[4-(trifluoromethyl)phenyl]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(c2ccc(C(F)(F)F)cc2)C=c2ccccc2=N1
InChIInChI=1S/C20H18F3NO2/c1-18(2,3)26-17(25)19(12-13-6-4-5-7-16(13)24-19)14-8-10-15(11-9-14)20(21,22)23/h4-12H,1-3H3
InChIKeyGIXWVCNAPDCVCP-UHFFFAOYSA-N
XLogP3.36
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]acetate
CID 101131683
tert-butyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrole-2-carboxylate
CID 138984102
Methyl 2-((diphenylmethylene)amino)-3-methyl-3-phenyl-2-(4-(trifluoromethyl)phenyl)butanoate
CID 162639856
ethyl (R,E)-2-((2,6-difluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino)-2,4-diphenylbut-3-enoate
CID 166436606
(R)-4-isopropyl-2-phenyl-4-(4-(trifluoromethyl)phenyl)oxazol-5(4H)-one
CID 171341337
Methyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]acetate
CID 177855734
4-Phenyl-4-prop-2-enyl-2-(trifluoromethyl)-1,3-oxazol-5-one
CID 101682194
4,4-Diphenyl-2-(trifluoromethyl)-1,3-oxazol-5(4H)-one
CID 12412848
Methyl 2-(2,6-difluorophenyl)benzimidazole-2-carboxylate
CID 22482462
Ethyl 2-amino-2-phenyl-2-[4-(trifluoromethyl)phenyl]acetate
CID 67426257
Methyl 2-(2,6-difluorophenyl)-4-[(2,6-difluorophenyl)methyl]benzimidazole-2-carboxylate
CID 70100482
Ethyl 2-(3,4-difluorophenyl)-3,4-dihydropyrrole-2-carboxylate
CID 71205561

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(trifluoromethyl)phenyl]indole-2-carboxylate?
The IUPAC name of tert-butyl 2-[4-(trifluoromethyl)phenyl]indole-2-carboxylate (CID 150297715) is tert-butyl 2-[4-(trifluoromethyl)phenyl]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(trifluoromethyl)phenyl]indole-2-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(trifluoromethyl)phenyl]indole-2-carboxylate is CC(C)(C)OC(=O)C1(c2ccc(C(F)(F)F)cc2)C=c2ccccc2=N1.
What is the InChIKey of tert-butyl 2-[4-(trifluoromethyl)phenyl]indole-2-carboxylate?
The InChIKey is GIXWVCNAPDCVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO2/c1-18(2,3)26-17(25)19(12-13-6-4-5-7-16(13)24-19)14-8-10-15(11-9-14)20(21,22)23/h4-12H,1-3H3.
What are the key properties of tert-butyl 2-[4-(trifluoromethyl)phenyl]indole-2-carboxylate?
tert-butyl 2-[4-(trifluoromethyl)phenyl]indole-2-carboxylate has a molecular weight of 361.36 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(trifluoromethyl)phenyl]indole-2-carboxylate is sourced from PubChem (CID 150297715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).