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

C24H18BrNOS — CID 24957803

IUPAC(E)-1-(4-bromophenyl)-3-(1H-indol-3-yl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
SMILESCc1ccc(S/C(=C/c2c[nH]c3ccccc23)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H18BrNOS/c1-16-6-12-20(13-7-16)28-23(24(27)17-8-10-19(25)11-9-17)14-18-15-26-22-5-3-2-4-21(18)22/h2-15,26H,1H3/b23-14+
InChIKeyXFYGRDFOKVWTOJ-OEAKJJBVSA-N
MW448.39 g/mol
LogP7.25
Rot. Bonds5

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

(E)-1-(4-bromophenyl)-3-(1H-indol-3-yl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one (PubChem CID 24957803) has the molecular formula C24H18BrNOS and a molecular weight of 448.39 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-(1H-indol-3-yl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-(1H-indol-3-yl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
PubChem CID24957803
Molecular FormulaC24H18BrNOS
Molecular Weight448.39 g/mol
Exact Mass447.03
IUPAC Name(E)-1-(4-bromophenyl)-3-(1H-indol-3-yl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
SMILESCc1ccc(S/C(=C/c2c[nH]c3ccccc23)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H18BrNOS/c1-16-6-12-20(13-7-16)28-23(24(27)17-8-10-19(25)11-9-17)14-18-15-26-22-5-3-2-4-21(18)22/h2-15,26H,1H3/b23-14+
InChIKeyXFYGRDFOKVWTOJ-OEAKJJBVSA-N
XLogP7.25
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.39
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(5-bromo-1H-indol-3-yl)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 24957419
(E)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
CID 24959651
(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(1H-indol-3-yl)prop-2-en-1-one
CID 24961108
(E)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 24962196
(E)-1-(4-bromophenyl)-3-(5-chloro-1H-indol-3-yl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 24962197
(E)-3-(5-chloro-1H-indol-3-yl)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 24962198
(E)-1-(4-chlorophenyl)-3-(1H-indol-3-yl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 24962919
(E)-1-(4-bromophenyl)-3-(5-chloro-1H-indol-3-yl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one
CID 52944399
(3S)-3-(1H-Indol-3-yl)-1,3-diphenylpropan-1-one
CID 16095545
N-(2-{[2-(4-Bromophenyl)-1H-indol-3-YL]sulfanyl}ethyl)-4-(dimethylsulfamoyl)benzamide
CID 2156576
2-bromanyl-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]benzamide
CID 4875256
2-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]-2-oxoacetamide
CID 45485138

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-3-(1H-indol-3-yl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-(1H-indol-3-yl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one (CID 24957803) is (E)-1-(4-bromophenyl)-3-(1H-indol-3-yl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-(1H-indol-3-yl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-(1H-indol-3-yl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one is Cc1ccc(S/C(=C/c2c[nH]c3ccccc23)C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-(1H-indol-3-yl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one?
The InChIKey is XFYGRDFOKVWTOJ-OEAKJJBVSA-N. The full InChI is InChI=1S/C24H18BrNOS/c1-16-6-12-20(13-7-16)28-23(24(27)17-8-10-19(25)11-9-17)14-18-15-26-22-5-3-2-4-21(18)22/h2-15,26H,1H3/b23-14+.
What are the key properties of (E)-1-(4-bromophenyl)-3-(1H-indol-3-yl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-(1H-indol-3-yl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one has a molecular weight of 448.39 g/mol, XLogP of 7.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-(1H-indol-3-yl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one is sourced from PubChem (CID 24957803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).