N-[6-bromo-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide

C16H18BrF3N2O2 — CID 87893267

IUPACN-[6-bromo-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1cc2c(cc1Br)N(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C16H18BrF3N2O2/c1-15(2,3)8-13(23)21-11-6-9-4-5-22(12(9)7-10(11)17)14(24)16(18,19)20/h6-7H,4-5,8H2,1-3H3,(H,21,23)
InChIKeyXOXFYXMCLQXSEX-UHFFFAOYSA-N
MW407.23 g/mol
LogP4.28
Rot. Bonds2

About N-[6-bromo-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide

N-[6-bromo-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide (PubChem CID 87893267) has the molecular formula C16H18BrF3N2O2 and a molecular weight of 407.23 g/mol. Its IUPAC name is N-[6-bromo-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[6-bromo-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide
PubChem CID87893267
Molecular FormulaC16H18BrF3N2O2
Molecular Weight407.23 g/mol
Exact Mass406.05
IUPAC NameN-[6-bromo-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1cc2c(cc1Br)N(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C16H18BrF3N2O2/c1-15(2,3)8-13(23)21-11-6-9-4-5-22(12(9)7-10(11)17)14(24)16(18,19)20/h6-7H,4-5,8H2,1-3H3,(H,21,23)
InChIKeyXOXFYXMCLQXSEX-UHFFFAOYSA-N
XLogP4.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.23
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[6-bromo-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[6-bromo-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide (CID 87893267) is N-[6-bromo-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[6-bromo-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[6-bromo-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1cc2c(cc1Br)N(C(=O)C(F)(F)F)CC2.
What is the InChIKey of N-[6-bromo-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide?
The InChIKey is XOXFYXMCLQXSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrF3N2O2/c1-15(2,3)8-13(23)21-11-6-9-4-5-22(12(9)7-10(11)17)14(24)16(18,19)20/h6-7H,4-5,8H2,1-3H3,(H,21,23).
What are the key properties of N-[6-bromo-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide?
N-[6-bromo-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide has a molecular weight of 407.23 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-bromo-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 87893267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).