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

C24H16BrClFNOS — CID 52946852

IUPAC(E)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one
SMILESO=C(/C(=C\c1c[nH]c2ccc(Br)cc12)SCc1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H16BrClFNOS/c25-18-5-10-22-21(12-18)17(13-28-22)11-23(24(29)16-3-6-19(26)7-4-16)30-14-15-1-8-20(27)9-2-15/h1-13,28H,14H2/b23-11+
InChIKeyLKBTXVBFZAHRIA-FOKLQQMPSA-N
MW500.82 g/mol
LogP7.88
Rot. Bonds6

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

(E)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one (PubChem CID 52946852) has the molecular formula C24H16BrClFNOS and a molecular weight of 500.82 g/mol. Its IUPAC name is (E)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one
PubChem CID52946852
Molecular FormulaC24H16BrClFNOS
Molecular Weight500.82 g/mol
Exact Mass498.98
IUPAC Name(E)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one
SMILESO=C(/C(=C\c1c[nH]c2ccc(Br)cc12)SCc1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H16BrClFNOS/c25-18-5-10-22-21(12-18)17(13-28-22)11-23(24(29)16-3-6-19(26)7-4-16)30-14-15-1-8-20(27)9-2-15/h1-13,28H,14H2/b23-11+
InChIKeyLKBTXVBFZAHRIA-FOKLQQMPSA-N
XLogP7.88
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.82
LogP ≤ 57.88
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)-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)-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
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-fluorophenyl)methylsulfanyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one (CID 52946852) is (E)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)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-fluorophenyl)methylsulfanyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one is O=C(/C(=C\c1c[nH]c2ccc(Br)cc12)SCc1ccc(F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one?
The InChIKey is LKBTXVBFZAHRIA-FOKLQQMPSA-N. The full InChI is InChI=1S/C24H16BrClFNOS/c25-18-5-10-22-21(12-18)17(13-28-22)11-23(24(29)16-3-6-19(26)7-4-16)30-14-15-1-8-20(27)9-2-15/h1-13,28H,14H2/b23-11+.
What are the key properties of (E)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one?
(E)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one has a molecular weight of 500.82 g/mol, XLogP of 7.88, 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-fluorophenyl)methylsulfanyl]prop-2-en-1-one is sourced from PubChem (CID 52946852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).