(E)-3-(5-bromo-1H-indol-3-yl)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one

C24H17Br2NOS — CID 24957419

IUPAC(E)-3-(5-bromo-1H-indol-3-yl)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
SMILESCc1ccc(S/C(=C/c2c[nH]c3ccc(Br)cc23)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H17Br2NOS/c1-15-2-9-20(10-3-15)29-23(24(28)16-4-6-18(25)7-5-16)12-17-14-27-22-11-8-19(26)13-21(17)22/h2-14,27H,1H3/b23-12+
InChIKeyDPWFCWNJBZXVCZ-FSJBWODESA-N
MW527.28 g/mol
LogP8.02
Rot. Bonds5

About (E)-3-(5-bromo-1H-indol-3-yl)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one

(E)-3-(5-bromo-1H-indol-3-yl)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one (PubChem CID 24957419) has the molecular formula C24H17Br2NOS and a molecular weight of 527.28 g/mol. Its IUPAC name is (E)-3-(5-bromo-1H-indol-3-yl)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-bromo-1H-indol-3-yl)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
PubChem CID24957419
Molecular FormulaC24H17Br2NOS
Molecular Weight527.28 g/mol
Exact Mass524.94
IUPAC Name(E)-3-(5-bromo-1H-indol-3-yl)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
SMILESCc1ccc(S/C(=C/c2c[nH]c3ccc(Br)cc23)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H17Br2NOS/c1-15-2-9-20(10-3-15)29-23(24(28)16-4-6-18(25)7-5-16)12-17-14-27-22-11-8-19(26)13-21(17)22/h2-14,27H,1H3/b23-12+
InChIKeyDPWFCWNJBZXVCZ-FSJBWODESA-N
XLogP8.02
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.28
LogP ≤ 58.02
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-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)-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
1-(5-Bromo-1H-indol-3-yl)ethanone
CID 12137098
2-[2-(5-Bromo-1H-indol-3-yl)-ethyl]-3-(3-methylsulfanyl-phenyl)-3H-quinazolin-4-one
CID 14843043
2-[2-(5-Bromo-1H-indol-3-yl)-ethyl]-3-(4-methylsulfanyl-phenyl)-3H-quinazolin-4-one
CID 14843051
(E)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one
CID 52946852
(E)-1-(4-bromophenyl)-3-(1H-indol-5-yl)prop-2-en-1-one
CID 53321637

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-1H-indol-3-yl)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one?
The IUPAC name of (E)-3-(5-bromo-1H-indol-3-yl)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one (CID 24957419) is (E)-3-(5-bromo-1H-indol-3-yl)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-bromo-1H-indol-3-yl)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one?
The canonical SMILES for (E)-3-(5-bromo-1H-indol-3-yl)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one is Cc1ccc(S/C(=C/c2c[nH]c3ccc(Br)cc23)C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (E)-3-(5-bromo-1H-indol-3-yl)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one?
The InChIKey is DPWFCWNJBZXVCZ-FSJBWODESA-N. The full InChI is InChI=1S/C24H17Br2NOS/c1-15-2-9-20(10-3-15)29-23(24(28)16-4-6-18(25)7-5-16)12-17-14-27-22-11-8-19(26)13-21(17)22/h2-14,27H,1H3/b23-12+.
What are the key properties of (E)-3-(5-bromo-1H-indol-3-yl)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one?
(E)-3-(5-bromo-1H-indol-3-yl)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one has a molecular weight of 527.28 g/mol, XLogP of 8.02, 5 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-bromophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one is sourced from PubChem (CID 24957419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).