tert-butyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate

C21H21F3N2O3 — CID 46214457

IUPACtert-butyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccccc2CC1C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H21F3N2O3/c1-20(2,3)29-19(28)26-16-11-7-4-8-13(16)12-17(26)18(27)25-15-10-6-5-9-14(15)21(22,23)24/h4-11,17H,12H2,1-3H3,(H,25,27)
InChIKeyHMSKUYGSVCQAGJ-UHFFFAOYSA-N
MW406.40 g/mol
LogP5.01
Rot. Bonds2

About tert-butyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate

tert-butyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 46214457) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is tert-butyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate
PubChem CID46214457
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Nametert-butyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccccc2CC1C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H21F3N2O3/c1-20(2,3)29-19(28)26-16-11-7-4-8-13(16)12-17(26)18(27)25-15-10-6-5-9-14(15)21(22,23)24/h4-11,17H,12H2,1-3H3,(H,25,27)
InChIKeyHMSKUYGSVCQAGJ-UHFFFAOYSA-N
XLogP5.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.40
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate (CID 46214457) is tert-butyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1c2ccccc2CC1C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of tert-butyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is HMSKUYGSVCQAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3/c1-20(2,3)29-19(28)26-16-11-7-4-8-13(16)12-17(26)18(27)25-15-10-6-5-9-14(15)21(22,23)24/h4-11,17H,12H2,1-3H3,(H,25,27).
What are the key properties of tert-butyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate?
tert-butyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 406.40 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 46214457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).