(E)-1-(5-bromoindol-1-yl)-3-phenylprop-2-en-1-one

C17H12BrNO — CID 56680478

IUPAC(E)-1-(5-bromoindol-1-yl)-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)n1ccc2cc(Br)ccc21
InChIInChI=1S/C17H12BrNO/c18-15-7-8-16-14(12-15)10-11-19(16)17(20)9-6-13-4-2-1-3-5-13/h1-12H/b9-6+
InChIKeyPWSLXVSMNRYLMG-RMKNXTFCSA-N
MW326.19 g/mol
LogP4.76
Rot. Bonds2

About (E)-1-(5-bromoindol-1-yl)-3-phenylprop-2-en-1-one

(E)-1-(5-bromoindol-1-yl)-3-phenylprop-2-en-1-one (PubChem CID 56680478) has the molecular formula C17H12BrNO and a molecular weight of 326.19 g/mol. Its IUPAC name is (E)-1-(5-bromoindol-1-yl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-bromoindol-1-yl)-3-phenylprop-2-en-1-one
PubChem CID56680478
Molecular FormulaC17H12BrNO
Molecular Weight326.19 g/mol
Exact Mass325.01
IUPAC Name(E)-1-(5-bromoindol-1-yl)-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)n1ccc2cc(Br)ccc21
InChIInChI=1S/C17H12BrNO/c18-15-7-8-16-14(12-15)10-11-19(16)17(20)9-6-13-4-2-1-3-5-13/h1-12H/b9-6+
InChIKeyPWSLXVSMNRYLMG-RMKNXTFCSA-N
XLogP4.76
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 54.76
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

Ethanone, 1-(1H-indol-1-yl)-
CID 68470
1H-Indol-1-ylphenylmethanone
CID 200283
N-Boc-5-bromoindole
CID 2728482
N-Propionylindole
CID 52373
1-(3-Methyl-1H-indol-1-yl)ethanone
CID 31979
1-Benzyl-5-Bromo-1H-Indole
CID 285756
5-Bromo-1-methyl-1H-indole
CID 285757
3-(3-bromophenyl)-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 5327708
1-(3-bromobenzyl)-1H-indole-3-carbaldehyde
CID 3293897
(E)-1-indol-1-yl-3-phenylprop-2-en-1-one
CID 11139452
N-(2-(5-Bromo-1H-indol-3-yl)ethyl)acetamide
CID 44281234
9-Benzyl-3-bromo-9H-carbazole
CID 4379666

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-bromoindol-1-yl)-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-(5-bromoindol-1-yl)-3-phenylprop-2-en-1-one (CID 56680478) is (E)-1-(5-bromoindol-1-yl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-bromoindol-1-yl)-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-(5-bromoindol-1-yl)-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)n1ccc2cc(Br)ccc21.
What is the InChIKey of (E)-1-(5-bromoindol-1-yl)-3-phenylprop-2-en-1-one?
The InChIKey is PWSLXVSMNRYLMG-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H12BrNO/c18-15-7-8-16-14(12-15)10-11-19(16)17(20)9-6-13-4-2-1-3-5-13/h1-12H/b9-6+.
What are the key properties of (E)-1-(5-bromoindol-1-yl)-3-phenylprop-2-en-1-one?
(E)-1-(5-bromoindol-1-yl)-3-phenylprop-2-en-1-one has a molecular weight of 326.19 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-bromoindol-1-yl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 56680478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).