(E)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one

C25H19BrClNOS — CID 24959651

IUPAC(E)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
SMILESCc1ccc(CS/C(=C/c2c[nH]c3ccc(Br)cc23)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H19BrClNOS/c1-16-2-4-17(5-3-16)15-30-24(25(29)18-6-9-21(27)10-7-18)12-19-14-28-23-11-8-20(26)13-22(19)23/h2-14,28H,15H2,1H3/b24-12+
InChIKeyVMHCAMAFSYFLOS-WYMPLXKRSA-N
MW496.86 g/mol
LogP8.05
Rot. Bonds6

About (E)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one

(E)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one (PubChem CID 24959651) has the molecular formula C25H19BrClNOS and a molecular weight of 496.86 g/mol. Its IUPAC name is (E)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
PubChem CID24959651
Molecular FormulaC25H19BrClNOS
Molecular Weight496.86 g/mol
Exact Mass495.01
IUPAC Name(E)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
SMILESCc1ccc(CS/C(=C/c2c[nH]c3ccc(Br)cc23)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H19BrClNOS/c1-16-2-4-17(5-3-16)15-30-24(25(29)18-6-9-21(27)10-7-18)12-19-14-28-23-11-8-20(26)13-22(19)23/h2-14,28H,15H2,1H3/b24-12+
InChIKeyVMHCAMAFSYFLOS-WYMPLXKRSA-N
XLogP8.05
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.86
LogP ≤ 58.05
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-chloro-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
CID 24959650
(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)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]prop-2-en-1-one
CID 52943261
(E)-1-(4-bromophenyl)-3-(5-chloro-1H-indol-3-yl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one
CID 52944399
(E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(1H-indol-3-yl)prop-2-en-1-one
CID 52944444
(E)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one
CID 52946852
2-(4-bromophenyl)sulfanyl-1-(5-chloro-1H-indol-3-yl)ethanone
CID 127032845

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one (CID 24959651) is (E)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one is Cc1ccc(CS/C(=C/c2c[nH]c3ccc(Br)cc23)C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one?
The InChIKey is VMHCAMAFSYFLOS-WYMPLXKRSA-N. The full InChI is InChI=1S/C25H19BrClNOS/c1-16-2-4-17(5-3-16)15-30-24(25(29)18-6-9-21(27)10-7-18)12-19-14-28-23-11-8-20(26)13-22(19)23/h2-14,28H,15H2,1H3/b24-12+.
What are the key properties of (E)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one?
(E)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one has a molecular weight of 496.86 g/mol, XLogP of 8.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one is sourced from PubChem (CID 24959651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).