1-(5-bromo-1H-indol-3-yl)prop-2-en-1-one

C11H8BrNO — CID 103522496

IUPAC1-(5-bromo-1H-indol-3-yl)prop-2-en-1-one
SMILESC=CC(=O)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C11H8BrNO/c1-2-11(14)9-6-13-10-4-3-7(12)5-8(9)10/h2-6,13H,1H2
InChIKeyKVEXPJHKNICPHR-UHFFFAOYSA-N
MW250.09 g/mol
LogP3.30
Rot. Bonds2

About 1-(5-bromo-1H-indol-3-yl)prop-2-en-1-one

1-(5-bromo-1H-indol-3-yl)prop-2-en-1-one (PubChem CID 103522496) has the molecular formula C11H8BrNO and a molecular weight of 250.09 g/mol. Its IUPAC name is 1-(5-bromo-1H-indol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(5-bromo-1H-indol-3-yl)prop-2-en-1-one
PubChem CID103522496
Molecular FormulaC11H8BrNO
Molecular Weight250.09 g/mol
Exact Mass248.98
IUPAC Name1-(5-bromo-1H-indol-3-yl)prop-2-en-1-one
SMILESC=CC(=O)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C11H8BrNO/c1-2-11(14)9-6-13-10-4-3-7(12)5-8(9)10/h2-6,13H,1H2
InChIKeyKVEXPJHKNICPHR-UHFFFAOYSA-N
XLogP3.30
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.09
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2-bis(5-bromo-1H-indol-3-yl)ethane-1,2-dione
CID 69439956
(5-bromo-1H-indol-3-yl) prop-2-enoate
CID 102248258
1-(1H-indol-3-yl)prop-2-en-1-one
CID 15122794
5-bromo-N-methyl-1H-indole-3-carboxamide
CID 142746507
5-bromo-1H-indole-3-carbohydrazide
CID 156904296
5-bromo-N,N-dimethyl-1H-indole-3-carboxamide
CID 22934720
2-(5-bromo-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)-2-oxoacetic acid
CID 161121014
6-bromo-4-oxo-1H-quinoline-3-carbonyl chloride
CID 172682995
(E)-1-(5-bromo-1H-indol-3-yl)-3-(1,3-thiazol-5-yl)prop-2-en-1-one
CID 166213903
(5-bromo-1H-indol-3-yl)-(4-bromo-2-methoxyphenyl)methanone
CID 115368763
(5-bromo-1H-indol-3-yl)-cyclopentylmethanone
CID 43162090
5-(5-bromo-1H-indol-3-yl)-5-oxopentanoic acid
CID 43329853

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1H-indol-3-yl)prop-2-en-1-one?
The IUPAC name of 1-(5-bromo-1H-indol-3-yl)prop-2-en-1-one (CID 103522496) is 1-(5-bromo-1H-indol-3-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(5-bromo-1H-indol-3-yl)prop-2-en-1-one?
The canonical SMILES for 1-(5-bromo-1H-indol-3-yl)prop-2-en-1-one is C=CC(=O)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of 1-(5-bromo-1H-indol-3-yl)prop-2-en-1-one?
The InChIKey is KVEXPJHKNICPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO/c1-2-11(14)9-6-13-10-4-3-7(12)5-8(9)10/h2-6,13H,1H2.
What are the key properties of 1-(5-bromo-1H-indol-3-yl)prop-2-en-1-one?
1-(5-bromo-1H-indol-3-yl)prop-2-en-1-one has a molecular weight of 250.09 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1H-indol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 103522496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).