2-(4-bromophenyl)sulfanyl-1-(6-chloro-1H-indol-3-yl)ethanone

C16H11BrClNOS — CID 127030109

IUPAC2-(4-bromophenyl)sulfanyl-1-(6-chloro-1H-indol-3-yl)ethanone
SMILESO=C(CSc1ccc(Br)cc1)c1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C16H11BrClNOS/c17-10-1-4-12(5-2-10)21-9-16(20)14-8-19-15-7-11(18)3-6-13(14)15/h1-8,19H,9H2
InChIKeyIRINJKOLABXOLK-UHFFFAOYSA-N
MW380.69 g/mol
LogP5.56
Rot. Bonds4

About 2-(4-bromophenyl)sulfanyl-1-(6-chloro-1H-indol-3-yl)ethanone

2-(4-bromophenyl)sulfanyl-1-(6-chloro-1H-indol-3-yl)ethanone (PubChem CID 127030109) has the molecular formula C16H11BrClNOS and a molecular weight of 380.69 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-1-(6-chloro-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-1-(6-chloro-1H-indol-3-yl)ethanone
PubChem CID127030109
Molecular FormulaC16H11BrClNOS
Molecular Weight380.69 g/mol
Exact Mass378.94
IUPAC Name2-(4-bromophenyl)sulfanyl-1-(6-chloro-1H-indol-3-yl)ethanone
SMILESO=C(CSc1ccc(Br)cc1)c1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C16H11BrClNOS/c17-10-1-4-12(5-2-10)21-9-16(20)14-8-19-15-7-11(18)3-6-13(14)15/h1-8,19H,9H2
InChIKeyIRINJKOLABXOLK-UHFFFAOYSA-N
XLogP5.56
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.69
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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)-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
1-(5-bromo-1H-indol-3-yl)-2-(4-bromophenyl)sulfanylethanone
CID 127032925

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-1-(6-chloro-1H-indol-3-yl)ethanone?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-1-(6-chloro-1H-indol-3-yl)ethanone (CID 127030109) is 2-(4-bromophenyl)sulfanyl-1-(6-chloro-1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-1-(6-chloro-1H-indol-3-yl)ethanone?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-1-(6-chloro-1H-indol-3-yl)ethanone is O=C(CSc1ccc(Br)cc1)c1c[nH]c2cc(Cl)ccc12.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-1-(6-chloro-1H-indol-3-yl)ethanone?
The InChIKey is IRINJKOLABXOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClNOS/c17-10-1-4-12(5-2-10)21-9-16(20)14-8-19-15-7-11(18)3-6-13(14)15/h1-8,19H,9H2.
What are the key properties of 2-(4-bromophenyl)sulfanyl-1-(6-chloro-1H-indol-3-yl)ethanone?
2-(4-bromophenyl)sulfanyl-1-(6-chloro-1H-indol-3-yl)ethanone has a molecular weight of 380.69 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-1-(6-chloro-1H-indol-3-yl)ethanone is sourced from PubChem (CID 127030109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).