1-[6-bromo-5-(2,2-difluoroethoxy)-1H-indol-2-yl]-2-methylprop-2-en-1-one

C14H12BrF2NO2 — CID 146577680

IUPAC1-[6-bromo-5-(2,2-difluoroethoxy)-1H-indol-2-yl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1cc2cc(OCC(F)F)c(Br)cc2[nH]1
InChIInChI=1S/C14H12BrF2NO2/c1-7(2)14(19)11-3-8-4-12(20-6-13(16)17)9(15)5-10(8)18-11/h3-5,13,18H,1,6H2,2H3
InChIKeyGKCBOGLULMKKQR-UHFFFAOYSA-N
MW344.16 g/mol
LogP4.33
Rot. Bonds5

About 1-[6-bromo-5-(2,2-difluoroethoxy)-1H-indol-2-yl]-2-methylprop-2-en-1-one

1-[6-bromo-5-(2,2-difluoroethoxy)-1H-indol-2-yl]-2-methylprop-2-en-1-one (PubChem CID 146577680) has the molecular formula C14H12BrF2NO2 and a molecular weight of 344.16 g/mol. Its IUPAC name is 1-[6-bromo-5-(2,2-difluoroethoxy)-1H-indol-2-yl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-[6-bromo-5-(2,2-difluoroethoxy)-1H-indol-2-yl]-2-methylprop-2-en-1-one
PubChem CID146577680
Molecular FormulaC14H12BrF2NO2
Molecular Weight344.16 g/mol
Exact Mass343.00
IUPAC Name1-[6-bromo-5-(2,2-difluoroethoxy)-1H-indol-2-yl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1cc2cc(OCC(F)F)c(Br)cc2[nH]1
InChIInChI=1S/C14H12BrF2NO2/c1-7(2)14(19)11-3-8-4-12(20-6-13(16)17)9(15)5-10(8)18-11/h3-5,13,18H,1,6H2,2H3
InChIKeyGKCBOGLULMKKQR-UHFFFAOYSA-N
XLogP4.33
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-5-(2,2-difluoroethoxy)-1H-indol-2-yl]-2-methylprop-2-en-1-one?
The IUPAC name of 1-[6-bromo-5-(2,2-difluoroethoxy)-1H-indol-2-yl]-2-methylprop-2-en-1-one (CID 146577680) is 1-[6-bromo-5-(2,2-difluoroethoxy)-1H-indol-2-yl]-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-[6-bromo-5-(2,2-difluoroethoxy)-1H-indol-2-yl]-2-methylprop-2-en-1-one?
The canonical SMILES for 1-[6-bromo-5-(2,2-difluoroethoxy)-1H-indol-2-yl]-2-methylprop-2-en-1-one is C=C(C)C(=O)c1cc2cc(OCC(F)F)c(Br)cc2[nH]1.
What is the InChIKey of 1-[6-bromo-5-(2,2-difluoroethoxy)-1H-indol-2-yl]-2-methylprop-2-en-1-one?
The InChIKey is GKCBOGLULMKKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF2NO2/c1-7(2)14(19)11-3-8-4-12(20-6-13(16)17)9(15)5-10(8)18-11/h3-5,13,18H,1,6H2,2H3.
What are the key properties of 1-[6-bromo-5-(2,2-difluoroethoxy)-1H-indol-2-yl]-2-methylprop-2-en-1-one?
1-[6-bromo-5-(2,2-difluoroethoxy)-1H-indol-2-yl]-2-methylprop-2-en-1-one has a molecular weight of 344.16 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-bromo-5-(2,2-difluoroethoxy)-1H-indol-2-yl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 146577680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).