N-tert-butyl-2-oxo-3-(2-oxoazetidin-1-yl)-7-(trifluoromethyl)-1H-indole-3-carboxamide

C17H18F3N3O3 — CID 164610492

IUPACN-tert-butyl-2-oxo-3-(2-oxoazetidin-1-yl)-7-(trifluoromethyl)-1H-indole-3-carboxamide
SMILESCC(C)(C)NC(=O)C1(N2CCC2=O)C(=O)Nc2c(C(F)(F)F)cccc21
InChIInChI=1S/C17H18F3N3O3/c1-15(2,3)22-14(26)16(23-8-7-11(23)24)9-5-4-6-10(17(18,19)20)12(9)21-13(16)25/h4-6H,7-8H2,1-3H3,(H,21,25)(H,22,26)
InChIKeyVZNBCQJNAWFDRP-UHFFFAOYSA-N
MW369.34 g/mol
LogP2.00
Rot. Bonds2

About N-tert-butyl-2-oxo-3-(2-oxoazetidin-1-yl)-7-(trifluoromethyl)-1H-indole-3-carboxamide

N-tert-butyl-2-oxo-3-(2-oxoazetidin-1-yl)-7-(trifluoromethyl)-1H-indole-3-carboxamide (PubChem CID 164610492) has the molecular formula C17H18F3N3O3 and a molecular weight of 369.34 g/mol. Its IUPAC name is N-tert-butyl-2-oxo-3-(2-oxoazetidin-1-yl)-7-(trifluoromethyl)-1H-indole-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-oxo-3-(2-oxoazetidin-1-yl)-7-(trifluoromethyl)-1H-indole-3-carboxamide
PubChem CID164610492
Molecular FormulaC17H18F3N3O3
Molecular Weight369.34 g/mol
Exact Mass369.13
IUPAC NameN-tert-butyl-2-oxo-3-(2-oxoazetidin-1-yl)-7-(trifluoromethyl)-1H-indole-3-carboxamide
SMILESCC(C)(C)NC(=O)C1(N2CCC2=O)C(=O)Nc2c(C(F)(F)F)cccc21
InChIInChI=1S/C17H18F3N3O3/c1-15(2,3)22-14(26)16(23-8-7-11(23)24)9-5-4-6-10(17(18,19)20)12(9)21-13(16)25/h4-6H,7-8H2,1-3H3,(H,21,25)(H,22,26)
InChIKeyVZNBCQJNAWFDRP-UHFFFAOYSA-N
XLogP2.00
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-tert-butyl-2-oxo-3-(2-oxoazetidin-1-yl)-1H-indole-3-carboxamide
CID 164625809
7'-(trifluoromethyl)spiro[1,3-dithiolane-2,3'-1H-indole]-2'-one
CID 2221771
[4-[2-oxo-3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-7-(trifluoromethyl)-1H-indol-3-yl]phenyl] acetate
CID 178162018
3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one
CID 172554047
3-butyl-3-ethyl-7-(trifluoromethyl)-1H-indol-2-one
CID 106702215
N-tert-butyl-2-[(4S)-4-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetamide
CID 51951283
3-(2-cyclopropylethynyl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one
CID 172554055
3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-hydroxy-7-(trifluoromethyl)-1H-indol-2-one
CID 169099340
3,3-dimethyl-6-(trifluoromethyl)-2,5-dihydro-1H-1,5-benzodiazepin-4-one
CID 115098409
3,3-diethyl-7-(trifluoromethyl)-1,2-dihydroindole
CID 106701959
tert-butyl 10b-methyl-6-oxo-7-(trifluoromethyl)-3,4-dihydro-1H-pyrazino[2,1-a]isoindole-2-carboxylate
CID 68688644
2,18-bis(trifluoromethyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14(19),15,17-heptaen-9-one
CID 102337691

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-oxo-3-(2-oxoazetidin-1-yl)-7-(trifluoromethyl)-1H-indole-3-carboxamide?
The IUPAC name of N-tert-butyl-2-oxo-3-(2-oxoazetidin-1-yl)-7-(trifluoromethyl)-1H-indole-3-carboxamide (CID 164610492) is N-tert-butyl-2-oxo-3-(2-oxoazetidin-1-yl)-7-(trifluoromethyl)-1H-indole-3-carboxamide.
What is the SMILES notation for N-tert-butyl-2-oxo-3-(2-oxoazetidin-1-yl)-7-(trifluoromethyl)-1H-indole-3-carboxamide?
The canonical SMILES for N-tert-butyl-2-oxo-3-(2-oxoazetidin-1-yl)-7-(trifluoromethyl)-1H-indole-3-carboxamide is CC(C)(C)NC(=O)C1(N2CCC2=O)C(=O)Nc2c(C(F)(F)F)cccc21.
What is the InChIKey of N-tert-butyl-2-oxo-3-(2-oxoazetidin-1-yl)-7-(trifluoromethyl)-1H-indole-3-carboxamide?
The InChIKey is VZNBCQJNAWFDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O3/c1-15(2,3)22-14(26)16(23-8-7-11(23)24)9-5-4-6-10(17(18,19)20)12(9)21-13(16)25/h4-6H,7-8H2,1-3H3,(H,21,25)(H,22,26).
What are the key properties of N-tert-butyl-2-oxo-3-(2-oxoazetidin-1-yl)-7-(trifluoromethyl)-1H-indole-3-carboxamide?
N-tert-butyl-2-oxo-3-(2-oxoazetidin-1-yl)-7-(trifluoromethyl)-1H-indole-3-carboxamide has a molecular weight of 369.34 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-oxo-3-(2-oxoazetidin-1-yl)-7-(trifluoromethyl)-1H-indole-3-carboxamide is sourced from PubChem (CID 164610492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).