1-(5-bromo-1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-3-(dimethylamino)prop-2-en-1-one

C15H18BrN3O — CID 123974780

IUPAC1-(5-bromo-1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-3-(dimethylamino)prop-2-en-1-one
SMILESCC(C)n1cc(C(=O)C=CN(C)C)c2cc(Br)ncc21
InChIInChI=1S/C15H18BrN3O/c1-10(2)19-9-12(14(20)5-6-18(3)4)11-7-15(16)17-8-13(11)19/h5-10H,1-4H3
InChIKeyWRPKBISKEIDCNX-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.64
Rot. Bonds4

About 1-(5-bromo-1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-3-(dimethylamino)prop-2-en-1-one

1-(5-bromo-1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-3-(dimethylamino)prop-2-en-1-one (PubChem CID 123974780) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is 1-(5-bromo-1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name1-(5-bromo-1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-3-(dimethylamino)prop-2-en-1-one
PubChem CID123974780
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name1-(5-bromo-1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-3-(dimethylamino)prop-2-en-1-one
SMILESCC(C)n1cc(C(=O)C=CN(C)C)c2cc(Br)ncc21
InChIInChI=1S/C15H18BrN3O/c1-10(2)19-9-12(14(20)5-6-18(3)4)11-7-15(16)17-8-13(11)19/h5-10H,1-4H3
InChIKeyWRPKBISKEIDCNX-UHFFFAOYSA-N
XLogP3.64
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(5-bromo-1-propan-2-ylindol-3-yl)-3-pyrrolidin-1-ylprop-2-en-1-one
CID 16750948
(E)-3-(dimethylamino)-1-(3-propan-2-ylimidazol-4-yl)prop-2-en-1-one
CID 69222623
3-[3-(dimethylamino)prop-2-enoyl]-1-methoxypyrrolo[3,4-f]indole-5,7-dione
CID 133083524
1-(4-bromoimidazol-1-yl)-3-(dimethylamino)prop-2-en-1-one
CID 91542799
1-(2,5-dichloro-4-pyridinyl)-3-(dimethylamino)prop-2-en-1-one
CID 86070527
(Z)-1-(4-bromo-1-ethylpyrazol-3-yl)-3-(dimethylamino)prop-2-en-1-one
CID 17024621
(E)-3-(dimethylamino)-1-[3-propan-2-yl-2-(trifluoromethyl)imidazol-4-yl]prop-2-en-1-one
CID 58127044
2-(6-bromo-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl)ethynyl-trimethyl-λ4-sulfane
CID 134251245
(E)-3-(dimethylamino)-1-(2,4,5-trichlorophenyl)prop-2-en-1-one
CID 155970268
(E)-3-(dimethylamino)-1-isoquinolin-4-ylprop-2-en-1-one
CID 19431957
(E)-1-(3-chloro-4-pyridinyl)-3-(dimethylamino)prop-2-en-1-one
CID 19711146
3-(dimethylamino)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 42573729

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of 1-(5-bromo-1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-3-(dimethylamino)prop-2-en-1-one (CID 123974780) is 1-(5-bromo-1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for 1-(5-bromo-1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for 1-(5-bromo-1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-3-(dimethylamino)prop-2-en-1-one is CC(C)n1cc(C(=O)C=CN(C)C)c2cc(Br)ncc21.
What is the InChIKey of 1-(5-bromo-1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is WRPKBISKEIDCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-10(2)19-9-12(14(20)5-6-18(3)4)11-7-15(16)17-8-13(11)19/h5-10H,1-4H3.
What are the key properties of 1-(5-bromo-1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-3-(dimethylamino)prop-2-en-1-one?
1-(5-bromo-1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 336.23 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 123974780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).