(E)-1-(4-bromophenyl)-3-(1H-indol-5-yl)prop-2-en-1-one

C17H12BrNO — CID 53321637

IUPAC(E)-1-(4-bromophenyl)-3-(1H-indol-5-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2[nH]ccc2c1)c1ccc(Br)cc1
InChIInChI=1S/C17H12BrNO/c18-15-5-3-13(4-6-15)17(20)8-2-12-1-7-16-14(11-12)9-10-19-16/h1-11,19H/b8-2+
InChIKeyLWBNAAQDMKMVLZ-KRXBUXKQSA-N
MW326.19 g/mol
LogP4.83
Rot. Bonds3

About (E)-1-(4-bromophenyl)-3-(1H-indol-5-yl)prop-2-en-1-one

(E)-1-(4-bromophenyl)-3-(1H-indol-5-yl)prop-2-en-1-one (PubChem CID 53321637) has the molecular formula C17H12BrNO and a molecular weight of 326.19 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-(1H-indol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-(1H-indol-5-yl)prop-2-en-1-one
PubChem CID53321637
Molecular FormulaC17H12BrNO
Molecular Weight326.19 g/mol
Exact Mass325.01
IUPAC Name(E)-1-(4-bromophenyl)-3-(1H-indol-5-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2[nH]ccc2c1)c1ccc(Br)cc1
InChIInChI=1S/C17H12BrNO/c18-15-5-3-13(4-6-15)17(20)8-2-12-1-7-16-14(11-12)9-10-19-16/h1-11,19H/b8-2+
InChIKeyLWBNAAQDMKMVLZ-KRXBUXKQSA-N
XLogP4.83
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 54.83
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-3-(1H-indol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-(1H-indol-5-yl)prop-2-en-1-one (CID 53321637) is (E)-1-(4-bromophenyl)-3-(1H-indol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-(1H-indol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-(1H-indol-5-yl)prop-2-en-1-one is O=C(/C=C/c1ccc2[nH]ccc2c1)c1ccc(Br)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-(1H-indol-5-yl)prop-2-en-1-one?
The InChIKey is LWBNAAQDMKMVLZ-KRXBUXKQSA-N. The full InChI is InChI=1S/C17H12BrNO/c18-15-5-3-13(4-6-15)17(20)8-2-12-1-7-16-14(11-12)9-10-19-16/h1-11,19H/b8-2+.
What are the key properties of (E)-1-(4-bromophenyl)-3-(1H-indol-5-yl)prop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-(1H-indol-5-yl)prop-2-en-1-one has a molecular weight of 326.19 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-(1H-indol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 53321637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).