(E)-1-[6-bromo-5-(2,2-difluoroethoxy)-1H-indol-2-yl]-3-(dimethylamino)-2-methylprop-2-en-1-one

C16H17BrF2N2O2 — CID 134449616

IUPAC(E)-1-[6-bromo-5-(2,2-difluoroethoxy)-1H-indol-2-yl]-3-(dimethylamino)-2-methylprop-2-en-1-one
SMILESC/C(=C\N(C)C)C(=O)c1cc2cc(OCC(F)F)c(Br)cc2[nH]1
InChIInChI=1S/C16H17BrF2N2O2/c1-9(7-21(2)3)16(22)13-4-10-5-14(23-8-15(18)19)11(17)6-12(10)20-13/h4-7,15,20H,8H2,1-3H3/b9-7+
InChIKeyJEQNEXMFJAEUMU-VQHVLOKHSA-N
MW387.22 g/mol
LogP4.22
Rot. Bonds6

About (E)-1-[6-bromo-5-(2,2-difluoroethoxy)-1H-indol-2-yl]-3-(dimethylamino)-2-methylprop-2-en-1-one

(E)-1-[6-bromo-5-(2,2-difluoroethoxy)-1H-indol-2-yl]-3-(dimethylamino)-2-methylprop-2-en-1-one (PubChem CID 134449616) has the molecular formula C16H17BrF2N2O2 and a molecular weight of 387.22 g/mol. Its IUPAC name is (E)-1-[6-bromo-5-(2,2-difluoroethoxy)-1H-indol-2-yl]-3-(dimethylamino)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[6-bromo-5-(2,2-difluoroethoxy)-1H-indol-2-yl]-3-(dimethylamino)-2-methylprop-2-en-1-one
PubChem CID134449616
Molecular FormulaC16H17BrF2N2O2
Molecular Weight387.22 g/mol
Exact Mass386.04
IUPAC Name(E)-1-[6-bromo-5-(2,2-difluoroethoxy)-1H-indol-2-yl]-3-(dimethylamino)-2-methylprop-2-en-1-one
SMILESC/C(=C\N(C)C)C(=O)c1cc2cc(OCC(F)F)c(Br)cc2[nH]1
InChIInChI=1S/C16H17BrF2N2O2/c1-9(7-21(2)3)16(22)13-4-10-5-14(23-8-15(18)19)11(17)6-12(10)20-13/h4-7,15,20H,8H2,1-3H3/b9-7+
InChIKeyJEQNEXMFJAEUMU-VQHVLOKHSA-N
XLogP4.22
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (E)-1-[6-bromo-5-(2,2-difluoroethoxy)-1H-indol-2-yl]-3-(dimethylamino)-2-methylprop-2-en-1-one?
The IUPAC name of (E)-1-[6-bromo-5-(2,2-difluoroethoxy)-1H-indol-2-yl]-3-(dimethylamino)-2-methylprop-2-en-1-one (CID 134449616) is (E)-1-[6-bromo-5-(2,2-difluoroethoxy)-1H-indol-2-yl]-3-(dimethylamino)-2-methylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[6-bromo-5-(2,2-difluoroethoxy)-1H-indol-2-yl]-3-(dimethylamino)-2-methylprop-2-en-1-one?
The canonical SMILES for (E)-1-[6-bromo-5-(2,2-difluoroethoxy)-1H-indol-2-yl]-3-(dimethylamino)-2-methylprop-2-en-1-one is C/C(=C\N(C)C)C(=O)c1cc2cc(OCC(F)F)c(Br)cc2[nH]1.
What is the InChIKey of (E)-1-[6-bromo-5-(2,2-difluoroethoxy)-1H-indol-2-yl]-3-(dimethylamino)-2-methylprop-2-en-1-one?
The InChIKey is JEQNEXMFJAEUMU-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H17BrF2N2O2/c1-9(7-21(2)3)16(22)13-4-10-5-14(23-8-15(18)19)11(17)6-12(10)20-13/h4-7,15,20H,8H2,1-3H3/b9-7+.
What are the key properties of (E)-1-[6-bromo-5-(2,2-difluoroethoxy)-1H-indol-2-yl]-3-(dimethylamino)-2-methylprop-2-en-1-one?
(E)-1-[6-bromo-5-(2,2-difluoroethoxy)-1H-indol-2-yl]-3-(dimethylamino)-2-methylprop-2-en-1-one has a molecular weight of 387.22 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[6-bromo-5-(2,2-difluoroethoxy)-1H-indol-2-yl]-3-(dimethylamino)-2-methylprop-2-en-1-one is sourced from PubChem (CID 134449616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).