(Z)-3-bromo-3-(1H-indol-3-yl)-1-phenylprop-2-en-1-one

C17H12BrNO — CID 101407853

IUPAC(Z)-3-bromo-3-(1H-indol-3-yl)-1-phenylprop-2-en-1-one
SMILESO=C(/C=C(\Br)c1c[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C17H12BrNO/c18-15(10-17(20)12-6-2-1-3-7-12)14-11-19-16-9-5-4-8-13(14)16/h1-11,19H/b15-10-
InChIKeyIXLDVEMSGGZJHL-GDNBJRDFSA-N
MW326.19 g/mol
LogP4.79
Rot. Bonds3

About (Z)-3-bromo-3-(1H-indol-3-yl)-1-phenylprop-2-en-1-one

(Z)-3-bromo-3-(1H-indol-3-yl)-1-phenylprop-2-en-1-one (PubChem CID 101407853) has the molecular formula C17H12BrNO and a molecular weight of 326.19 g/mol. Its IUPAC name is (Z)-3-bromo-3-(1H-indol-3-yl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-bromo-3-(1H-indol-3-yl)-1-phenylprop-2-en-1-one
PubChem CID101407853
Molecular FormulaC17H12BrNO
Molecular Weight326.19 g/mol
Exact Mass325.01
IUPAC Name(Z)-3-bromo-3-(1H-indol-3-yl)-1-phenylprop-2-en-1-one
SMILESO=C(/C=C(\Br)c1c[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C17H12BrNO/c18-15(10-17(20)12-6-2-1-3-7-12)14-11-19-16-9-5-4-8-13(14)16/h1-11,19H/b15-10-
InChIKeyIXLDVEMSGGZJHL-GDNBJRDFSA-N
XLogP4.79
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 ≤ 54.79
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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Related Compounds

(Z)-3-hydroxy-1,3-bis(1H-indol-3-yl)prop-2-en-1-one
CID 101442248
2,3-bis(1H-indol-3-yl)but-2-enedioic acid
CID 57224094
1-(1H-indol-3-yl)prop-2-en-1-one
CID 15122794
1H-indole-3-carbaldehyde;1H-indole-3-carboxylic acid
CID 87759700
1,3-bis(1H-indol-3-yl)prop-2-en-1-one
CID 4206840
methyl (Z)-4-(1H-indol-3-yl)-2-methyl-4-oxobut-2-enoate
CID 11977126
1H-indole-3-carbonyl chloride;hydrochloride
CID 87937583
2-bromo-1-(1H-indol-3-yl)ethanone
CID 11310936
sodium 1H-indole-3-carboxylate
CID 23698293
2-hydroxy-3-(1H-indol-3-yl)prop-2-enoic acid
CID 85336038
N-oxo-1H-indole-3-carboxamide
CID 88522766
ethane;1-(1H-indol-3-yl)propane-1,2-dione
CID 90885148

Frequently Asked Questions

What is the IUPAC name of (Z)-3-bromo-3-(1H-indol-3-yl)-1-phenylprop-2-en-1-one?
The IUPAC name of (Z)-3-bromo-3-(1H-indol-3-yl)-1-phenylprop-2-en-1-one (CID 101407853) is (Z)-3-bromo-3-(1H-indol-3-yl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-bromo-3-(1H-indol-3-yl)-1-phenylprop-2-en-1-one?
The canonical SMILES for (Z)-3-bromo-3-(1H-indol-3-yl)-1-phenylprop-2-en-1-one is O=C(/C=C(\Br)c1c[nH]c2ccccc12)c1ccccc1.
What is the InChIKey of (Z)-3-bromo-3-(1H-indol-3-yl)-1-phenylprop-2-en-1-one?
The InChIKey is IXLDVEMSGGZJHL-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H12BrNO/c18-15(10-17(20)12-6-2-1-3-7-12)14-11-19-16-9-5-4-8-13(14)16/h1-11,19H/b15-10-.
What are the key properties of (Z)-3-bromo-3-(1H-indol-3-yl)-1-phenylprop-2-en-1-one?
(Z)-3-bromo-3-(1H-indol-3-yl)-1-phenylprop-2-en-1-one has a molecular weight of 326.19 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-bromo-3-(1H-indol-3-yl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 101407853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).