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

C17H12BrNO2 — CID 78874026

IUPAC(E)-3-(3-bromo-4-hydroxyphenyl)-1-(1H-indol-3-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)c(Br)c1)c1c[nH]c2ccccc12
InChIInChI=1S/C17H12BrNO2/c18-14-9-11(6-8-17(14)21)5-7-16(20)13-10-19-15-4-2-1-3-12(13)15/h1-10,19,21H/b7-5+
InChIKeyUJNPENCHUQSURS-FNORWQNLSA-N
MW342.19 g/mol
LogP4.53
Rot. Bonds3

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

(E)-3-(3-bromo-4-hydroxyphenyl)-1-(1H-indol-3-yl)prop-2-en-1-one (PubChem CID 78874026) has the molecular formula C17H12BrNO2 and a molecular weight of 342.19 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-hydroxyphenyl)-1-(1H-indol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-hydroxyphenyl)-1-(1H-indol-3-yl)prop-2-en-1-one
PubChem CID78874026
Molecular FormulaC17H12BrNO2
Molecular Weight342.19 g/mol
Exact Mass341.01
IUPAC Name(E)-3-(3-bromo-4-hydroxyphenyl)-1-(1H-indol-3-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)c(Br)c1)c1c[nH]c2ccccc12
InChIInChI=1S/C17H12BrNO2/c18-14-9-11(6-8-17(14)21)5-7-16(20)13-10-19-15-4-2-1-3-12(13)15/h1-10,19,21H/b7-5+
InChIKeyUJNPENCHUQSURS-FNORWQNLSA-N
XLogP4.53
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 54.53
H-Bond Donors ≤ 52
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 (E)-3-(3-bromo-4-hydroxyphenyl)-1-(1H-indol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-bromo-4-hydroxyphenyl)-1-(1H-indol-3-yl)prop-2-en-1-one (CID 78874026) is (E)-3-(3-bromo-4-hydroxyphenyl)-1-(1H-indol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-bromo-4-hydroxyphenyl)-1-(1H-indol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-bromo-4-hydroxyphenyl)-1-(1H-indol-3-yl)prop-2-en-1-one is O=C(/C=C/c1ccc(O)c(Br)c1)c1c[nH]c2ccccc12.
What is the InChIKey of (E)-3-(3-bromo-4-hydroxyphenyl)-1-(1H-indol-3-yl)prop-2-en-1-one?
The InChIKey is UJNPENCHUQSURS-FNORWQNLSA-N. The full InChI is InChI=1S/C17H12BrNO2/c18-14-9-11(6-8-17(14)21)5-7-16(20)13-10-19-15-4-2-1-3-12(13)15/h1-10,19,21H/b7-5+.
What are the key properties of (E)-3-(3-bromo-4-hydroxyphenyl)-1-(1H-indol-3-yl)prop-2-en-1-one?
(E)-3-(3-bromo-4-hydroxyphenyl)-1-(1H-indol-3-yl)prop-2-en-1-one has a molecular weight of 342.19 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4-hydroxyphenyl)-1-(1H-indol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 78874026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).