[7-bromo-2-methyl-1-(3-methylsulfinylpropyl)indol-3-yl]-(2,3-dichlorophenyl)methanone

C20H18BrCl2NO2S — CID 15907677

IUPAC[7-bromo-2-methyl-1-(3-methylsulfinylpropyl)indol-3-yl]-(2,3-dichlorophenyl)methanone
SMILESCc1c(C(=O)c2cccc(Cl)c2Cl)c2cccc(Br)c2n1CCCS(C)=O
InChIInChI=1S/C20H18BrCl2NO2S/c1-12-17(20(25)14-7-4-9-16(22)18(14)23)13-6-3-8-15(21)19(13)24(12)10-5-11-27(2)26/h3-4,6-9H,5,10-11H2,1-2H3
InChIKeyOOEWUIFGPLFRIH-UHFFFAOYSA-N
MW487.25 g/mol
LogP6.02
Rot. Bonds6

About [7-bromo-2-methyl-1-(3-methylsulfinylpropyl)indol-3-yl]-(2,3-dichlorophenyl)methanone

[7-bromo-2-methyl-1-(3-methylsulfinylpropyl)indol-3-yl]-(2,3-dichlorophenyl)methanone (PubChem CID 15907677) has the molecular formula C20H18BrCl2NO2S and a molecular weight of 487.25 g/mol. Its IUPAC name is [7-bromo-2-methyl-1-(3-methylsulfinylpropyl)indol-3-yl]-(2,3-dichlorophenyl)methanone.

Molecular Properties

Compound Name[7-bromo-2-methyl-1-(3-methylsulfinylpropyl)indol-3-yl]-(2,3-dichlorophenyl)methanone
PubChem CID15907677
Molecular FormulaC20H18BrCl2NO2S
Molecular Weight487.25 g/mol
Exact Mass484.96
IUPAC Name[7-bromo-2-methyl-1-(3-methylsulfinylpropyl)indol-3-yl]-(2,3-dichlorophenyl)methanone
SMILESCc1c(C(=O)c2cccc(Cl)c2Cl)c2cccc(Br)c2n1CCCS(C)=O
InChIInChI=1S/C20H18BrCl2NO2S/c1-12-17(20(25)14-7-4-9-16(22)18(14)23)13-6-3-8-15(21)19(13)24(12)10-5-11-27(2)26/h3-4,6-9H,5,10-11H2,1-2H3
InChIKeyOOEWUIFGPLFRIH-UHFFFAOYSA-N
XLogP6.02
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.25
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [7-bromo-2-methyl-1-(3-methylsulfinylpropyl)indol-3-yl]-(2,3-dichlorophenyl)methanone?
The IUPAC name of [7-bromo-2-methyl-1-(3-methylsulfinylpropyl)indol-3-yl]-(2,3-dichlorophenyl)methanone (CID 15907677) is [7-bromo-2-methyl-1-(3-methylsulfinylpropyl)indol-3-yl]-(2,3-dichlorophenyl)methanone.
What is the SMILES notation for [7-bromo-2-methyl-1-(3-methylsulfinylpropyl)indol-3-yl]-(2,3-dichlorophenyl)methanone?
The canonical SMILES for [7-bromo-2-methyl-1-(3-methylsulfinylpropyl)indol-3-yl]-(2,3-dichlorophenyl)methanone is Cc1c(C(=O)c2cccc(Cl)c2Cl)c2cccc(Br)c2n1CCCS(C)=O.
What is the InChIKey of [7-bromo-2-methyl-1-(3-methylsulfinylpropyl)indol-3-yl]-(2,3-dichlorophenyl)methanone?
The InChIKey is OOEWUIFGPLFRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrCl2NO2S/c1-12-17(20(25)14-7-4-9-16(22)18(14)23)13-6-3-8-15(21)19(13)24(12)10-5-11-27(2)26/h3-4,6-9H,5,10-11H2,1-2H3.
What are the key properties of [7-bromo-2-methyl-1-(3-methylsulfinylpropyl)indol-3-yl]-(2,3-dichlorophenyl)methanone?
[7-bromo-2-methyl-1-(3-methylsulfinylpropyl)indol-3-yl]-(2,3-dichlorophenyl)methanone has a molecular weight of 487.25 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-bromo-2-methyl-1-(3-methylsulfinylpropyl)indol-3-yl]-(2,3-dichlorophenyl)methanone is sourced from PubChem (CID 15907677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).