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

C17H12BrNO — CID 11290323

IUPAC(E)-1-(4-bromophenyl)-3-(1H-indol-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc2ccccc2[nH]1)c1ccc(Br)cc1
InChIInChI=1S/C17H12BrNO/c18-14-7-5-12(6-8-14)17(20)10-9-15-11-13-3-1-2-4-16(13)19-15/h1-11,19H/b10-9+
InChIKeyDIGHAUXQEZIXHJ-MDZDMXLPSA-N
MW326.19 g/mol
LogP4.83
Rot. Bonds3

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

(E)-1-(4-bromophenyl)-3-(1H-indol-2-yl)prop-2-en-1-one (PubChem CID 11290323) 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-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-(1H-indol-2-yl)prop-2-en-1-one
PubChem CID11290323
Molecular FormulaC17H12BrNO
Molecular Weight326.19 g/mol
Exact Mass325.01
IUPAC Name(E)-1-(4-bromophenyl)-3-(1H-indol-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc2ccccc2[nH]1)c1ccc(Br)cc1
InChIInChI=1S/C17H12BrNO/c18-14-7-5-12(6-8-14)17(20)10-9-15-11-13-3-1-2-4-16(13)19-15/h1-11,19H/b10-9+
InChIKeyDIGHAUXQEZIXHJ-MDZDMXLPSA-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-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-(1H-indol-2-yl)prop-2-en-1-one (CID 11290323) is (E)-1-(4-bromophenyl)-3-(1H-indol-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-(1H-indol-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-(1H-indol-2-yl)prop-2-en-1-one is O=C(/C=C/c1cc2ccccc2[nH]1)c1ccc(Br)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-(1H-indol-2-yl)prop-2-en-1-one?
The InChIKey is DIGHAUXQEZIXHJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H12BrNO/c18-14-7-5-12(6-8-14)17(20)10-9-15-11-13-3-1-2-4-16(13)19-15/h1-11,19H/b10-9+.
What are the key properties of (E)-1-(4-bromophenyl)-3-(1H-indol-2-yl)prop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-(1H-indol-2-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-2-yl)prop-2-en-1-one is sourced from PubChem (CID 11290323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).