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

C17H12BrNO — CID 85232827

IUPAC1-(3-bromophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one
SMILESO=C(C=Cc1c[nH]c2ccccc12)c1cccc(Br)c1
InChIInChI=1S/C17H12BrNO/c18-14-5-3-4-12(10-14)17(20)9-8-13-11-19-16-7-2-1-6-15(13)16/h1-11,19H
InChIKeyKJPDYZANLMSJCT-UHFFFAOYSA-N
MW326.19 g/mol
LogP4.83
Rot. Bonds3

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

1-(3-bromophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one (PubChem CID 85232827) has the molecular formula C17H12BrNO and a molecular weight of 326.19 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one
PubChem CID85232827
Molecular FormulaC17H12BrNO
Molecular Weight326.19 g/mol
Exact Mass325.01
IUPAC Name1-(3-bromophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one
SMILESO=C(C=Cc1c[nH]c2ccccc12)c1cccc(Br)c1
InChIInChI=1S/C17H12BrNO/c18-14-5-3-4-12(10-14)17(20)9-8-13-11-19-16-7-2-1-6-15(13)16/h1-11,19H
InChIKeyKJPDYZANLMSJCT-UHFFFAOYSA-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'}

Analyze 1-(3-bromophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-(3-bromophenyl)-3-(1H-indol-3-yl)prop-2-enamide
CID 16878167
1,3-bis(1H-indol-3-yl)prop-2-en-1-one
CID 4206840
(E)-3-(1H-indol-3-yl)-1-(3-phenylmethoxyphenyl)prop-2-en-1-one
CID 171349643
2-(4-fluorophenyl)-N-[3-[(E)-3-(1H-indol-3-yl)prop-2-enoyl]phenyl]acetamide
CID 78319228
(E)-3-(1H-indol-3-yl)-1-naphthalen-1-ylprop-2-en-1-one
CID 6249312
(E)-1-anthracen-9-yl-3-(1H-indol-3-yl)prop-2-en-1-one
CID 122220626
3-(1H-indol-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3122026
2-(2-fluorophenyl)-N-[3-[(E)-3-(1H-indol-3-yl)prop-2-enoyl]phenyl]acetamide
CID 78319230
3-(5-bromo-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one
CID 2834982
3-(6-bromo-1H-indol-3-yl)-1-(1H-indol-2-yl)prop-2-en-1-one
CID 123915501
tert-butyl 2-[3-[3-(1H-indol-3-yl)prop-2-enoyl]phenoxy]acetate
CID 66704709
N-[3-[(E)-3-(1H-indol-3-yl)prop-2-enoyl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 78319229

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one?
The IUPAC name of 1-(3-bromophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one (CID 85232827) is 1-(3-bromophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-bromophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one?
The canonical SMILES for 1-(3-bromophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one is O=C(C=Cc1c[nH]c2ccccc12)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one?
The InChIKey is KJPDYZANLMSJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO/c18-14-5-3-4-12(10-14)17(20)9-8-13-11-19-16-7-2-1-6-15(13)16/h1-11,19H.
What are the key properties of 1-(3-bromophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one?
1-(3-bromophenyl)-3-(1H-indol-3-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 1-(3-bromophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 85232827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).