(E)-4-(2-bromoindol-1-yl)but-3-en-2-one

C12H10BrNO — CID 141040727

IUPAC(E)-4-(2-bromoindol-1-yl)but-3-en-2-one
SMILESCC(=O)/C=C/n1c(Br)cc2ccccc21
InChIInChI=1S/C12H10BrNO/c1-9(15)6-7-14-11-5-3-2-4-10(11)8-12(14)13/h2-8H,1H3/b7-6+
InChIKeyRCEWGNVAUKUNMF-VOTSOKGWSA-N
MW264.12 g/mol
LogP3.46
Rot. Bonds2

About (E)-4-(2-bromoindol-1-yl)but-3-en-2-one

(E)-4-(2-bromoindol-1-yl)but-3-en-2-one (PubChem CID 141040727) has the molecular formula C12H10BrNO and a molecular weight of 264.12 g/mol. Its IUPAC name is (E)-4-(2-bromoindol-1-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(2-bromoindol-1-yl)but-3-en-2-one
PubChem CID141040727
Molecular FormulaC12H10BrNO
Molecular Weight264.12 g/mol
Exact Mass262.99
IUPAC Name(E)-4-(2-bromoindol-1-yl)but-3-en-2-one
SMILESCC(=O)/C=C/n1c(Br)cc2ccccc21
InChIInChI=1S/C12H10BrNO/c1-9(15)6-7-14-11-5-3-2-4-10(11)8-12(14)13/h2-8H,1H3/b7-6+
InChIKeyRCEWGNVAUKUNMF-VOTSOKGWSA-N
XLogP3.46
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.12
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-bromo-1-ethylindole
CID 20753566
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(Z)-4-phenanthren-3-ylbut-3-en-2-one
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2-methyl-1-[(E)-prop-1-enyl]indole
CID 146176908
methyl 2-[2-methyl-1-[(E)-3-oxobut-1-enyl]indol-3-yl]acetate
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(E)-3-(dimethylamino)-1-(1-methylindol-2-yl)prop-2-en-1-one
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2-(2-methylpropyl)indole-1-carbaldehyde
CID 53309306
2-propan-2-ylindole-1-carbaldehyde
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CID 139095629

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-bromoindol-1-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(2-bromoindol-1-yl)but-3-en-2-one (CID 141040727) is (E)-4-(2-bromoindol-1-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(2-bromoindol-1-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(2-bromoindol-1-yl)but-3-en-2-one is CC(=O)/C=C/n1c(Br)cc2ccccc21.
What is the InChIKey of (E)-4-(2-bromoindol-1-yl)but-3-en-2-one?
The InChIKey is RCEWGNVAUKUNMF-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H10BrNO/c1-9(15)6-7-14-11-5-3-2-4-10(11)8-12(14)13/h2-8H,1H3/b7-6+.
What are the key properties of (E)-4-(2-bromoindol-1-yl)but-3-en-2-one?
(E)-4-(2-bromoindol-1-yl)but-3-en-2-one has a molecular weight of 264.12 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-bromoindol-1-yl)but-3-en-2-one is sourced from PubChem (CID 141040727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).