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

C24H15BrCl3NOS — CID 52943261

IUPAC(E)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]prop-2-en-1-one
SMILESO=C(/C(=C\c1c[nH]c2ccc(Br)cc12)SCc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C24H15BrCl3NOS/c25-17-4-8-22-20(10-17)16(12-29-22)9-23(24(30)14-1-5-18(26)6-2-14)31-13-15-3-7-19(27)11-21(15)28/h1-12,29H,13H2/b23-9+
InChIKeyGUTMTXQHAWPCAA-NUGSKGIGSA-N
MW551.72 g/mol
LogP9.05
Rot. Bonds6

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

(E)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]prop-2-en-1-one (PubChem CID 52943261) has the molecular formula C24H15BrCl3NOS and a molecular weight of 551.72 g/mol. Its IUPAC name is (E)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]prop-2-en-1-one
PubChem CID52943261
Molecular FormulaC24H15BrCl3NOS
Molecular Weight551.72 g/mol
Exact Mass548.91
IUPAC Name(E)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]prop-2-en-1-one
SMILESO=C(/C(=C\c1c[nH]c2ccc(Br)cc12)SCc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C24H15BrCl3NOS/c25-17-4-8-22-20(10-17)16(12-29-22)9-23(24(30)14-1-5-18(26)6-2-14)31-13-15-3-7-19(27)11-21(15)28/h1-12,29H,13H2/b23-9+
InChIKeyGUTMTXQHAWPCAA-NUGSKGIGSA-N
XLogP9.05
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.72
LogP ≤ 59.05
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)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
CID 24959651
(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)-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
1-(5-bromo-1H-indol-3-yl)-2-(4-bromophenyl)sulfanylethanone
CID 127032925
(E)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one
CID 52944557

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]prop-2-en-1-one (CID 52943261) is (E)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]prop-2-en-1-one is O=C(/C(=C\c1c[nH]c2ccc(Br)cc12)SCc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]prop-2-en-1-one?
The InChIKey is GUTMTXQHAWPCAA-NUGSKGIGSA-N. The full InChI is InChI=1S/C24H15BrCl3NOS/c25-17-4-8-22-20(10-17)16(12-29-22)9-23(24(30)14-1-5-18(26)6-2-14)31-13-15-3-7-19(27)11-21(15)28/h1-12,29H,13H2/b23-9+.
What are the key properties of (E)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]prop-2-en-1-one?
(E)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]prop-2-en-1-one has a molecular weight of 551.72 g/mol, XLogP of 9.05, 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-[(2,4-dichlorophenyl)methylsulfanyl]prop-2-en-1-one is sourced from PubChem (CID 52943261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).