tert-butyl 2-oxo-3-(thiophen-2-ylmethyl)-3-(trifluoromethyl)indole-1-carboxylate

C19H18F3NO3S — CID 134962122

IUPACtert-butyl 2-oxo-3-(thiophen-2-ylmethyl)-3-(trifluoromethyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(Cc2cccs2)(C(F)(F)F)c2ccccc21
InChIInChI=1S/C19H18F3NO3S/c1-17(2,3)26-16(25)23-14-9-5-4-8-13(14)18(15(23)24,19(20,21)22)11-12-7-6-10-27-12/h4-10H,11H2,1-3H3
InChIKeyVWJNTXWQKOOPGH-UHFFFAOYSA-N
MW397.42 g/mol
LogP5.07
Rot. Bonds2

About tert-butyl 2-oxo-3-(thiophen-2-ylmethyl)-3-(trifluoromethyl)indole-1-carboxylate

tert-butyl 2-oxo-3-(thiophen-2-ylmethyl)-3-(trifluoromethyl)indole-1-carboxylate (PubChem CID 134962122) has the molecular formula C19H18F3NO3S and a molecular weight of 397.42 g/mol. Its IUPAC name is tert-butyl 2-oxo-3-(thiophen-2-ylmethyl)-3-(trifluoromethyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-oxo-3-(thiophen-2-ylmethyl)-3-(trifluoromethyl)indole-1-carboxylate
PubChem CID134962122
Molecular FormulaC19H18F3NO3S
Molecular Weight397.42 g/mol
Exact Mass397.10
IUPAC Nametert-butyl 2-oxo-3-(thiophen-2-ylmethyl)-3-(trifluoromethyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(Cc2cccs2)(C(F)(F)F)c2ccccc21
InChIInChI=1S/C19H18F3NO3S/c1-17(2,3)26-16(25)23-14-9-5-4-8-13(14)18(15(23)24,19(20,21)22)11-12-7-6-10-27-12/h4-10H,11H2,1-3H3
InChIKeyVWJNTXWQKOOPGH-UHFFFAOYSA-N
XLogP5.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.42
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxo-3-(thiophen-2-ylmethyl)-3-(trifluoromethyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 2-oxo-3-(thiophen-2-ylmethyl)-3-(trifluoromethyl)indole-1-carboxylate (CID 134962122) is tert-butyl 2-oxo-3-(thiophen-2-ylmethyl)-3-(trifluoromethyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-oxo-3-(thiophen-2-ylmethyl)-3-(trifluoromethyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-oxo-3-(thiophen-2-ylmethyl)-3-(trifluoromethyl)indole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C(Cc2cccs2)(C(F)(F)F)c2ccccc21.
What is the InChIKey of tert-butyl 2-oxo-3-(thiophen-2-ylmethyl)-3-(trifluoromethyl)indole-1-carboxylate?
The InChIKey is VWJNTXWQKOOPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO3S/c1-17(2,3)26-16(25)23-14-9-5-4-8-13(14)18(15(23)24,19(20,21)22)11-12-7-6-10-27-12/h4-10H,11H2,1-3H3.
What are the key properties of tert-butyl 2-oxo-3-(thiophen-2-ylmethyl)-3-(trifluoromethyl)indole-1-carboxylate?
tert-butyl 2-oxo-3-(thiophen-2-ylmethyl)-3-(trifluoromethyl)indole-1-carboxylate has a molecular weight of 397.42 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxo-3-(thiophen-2-ylmethyl)-3-(trifluoromethyl)indole-1-carboxylate is sourced from PubChem (CID 134962122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).