3-(5-bromo-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one

C16H11BrN2O — CID 2834982

IUPAC3-(5-bromo-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one
SMILESO=C(C=Cc1c[nH]c2ccc(Br)cc12)c1ccncc1
InChIInChI=1S/C16H11BrN2O/c17-13-2-3-15-14(9-13)12(10-19-15)1-4-16(20)11-5-7-18-8-6-11/h1-10,19H
InChIKeyDWJJHEMSKLZAQJ-UHFFFAOYSA-N
MW327.18 g/mol
LogP4.22
Rot. Bonds3

About 3-(5-bromo-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one

3-(5-bromo-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one (PubChem CID 2834982) has the molecular formula C16H11BrN2O and a molecular weight of 327.18 g/mol. Its IUPAC name is 3-(5-bromo-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-(5-bromo-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one
PubChem CID2834982
Molecular FormulaC16H11BrN2O
Molecular Weight327.18 g/mol
Exact Mass326.01
IUPAC Name3-(5-bromo-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one
SMILESO=C(C=Cc1c[nH]c2ccc(Br)cc12)c1ccncc1
InChIInChI=1S/C16H11BrN2O/c17-13-2-3-15-14(9-13)12(10-19-15)1-4-16(20)11-5-7-18-8-6-11/h1-10,19H
InChIKeyDWJJHEMSKLZAQJ-UHFFFAOYSA-N
XLogP4.22
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(5-bromo-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one?
The IUPAC name of 3-(5-bromo-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one (CID 2834982) is 3-(5-bromo-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one.
What is the SMILES notation for 3-(5-bromo-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one?
The canonical SMILES for 3-(5-bromo-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one is O=C(C=Cc1c[nH]c2ccc(Br)cc12)c1ccncc1.
What is the InChIKey of 3-(5-bromo-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one?
The InChIKey is DWJJHEMSKLZAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O/c17-13-2-3-15-14(9-13)12(10-19-15)1-4-16(20)11-5-7-18-8-6-11/h1-10,19H.
What are the key properties of 3-(5-bromo-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one?
3-(5-bromo-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one has a molecular weight of 327.18 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one is sourced from PubChem (CID 2834982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).