1-(benzenesulfonyl)-3-bromo-2,6-dimethylindole-5-carbonitrile

C17H13BrN2O2S — CID 137369381

IUPAC1-(benzenesulfonyl)-3-bromo-2,6-dimethylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(Br)c(C)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H13BrN2O2S/c1-11-8-16-15(9-13(11)10-19)17(18)12(2)20(16)23(21,22)14-6-4-3-5-7-14/h3-9H,1-2H3
InChIKeyXUJDMCQXPJPWFO-UHFFFAOYSA-N
MW389.27 g/mol
LogP4.13
Rot. Bonds2

About 1-(benzenesulfonyl)-3-bromo-2,6-dimethylindole-5-carbonitrile

1-(benzenesulfonyl)-3-bromo-2,6-dimethylindole-5-carbonitrile (PubChem CID 137369381) has the molecular formula C17H13BrN2O2S and a molecular weight of 389.27 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-bromo-2,6-dimethylindole-5-carbonitrile.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-bromo-2,6-dimethylindole-5-carbonitrile
PubChem CID137369381
Molecular FormulaC17H13BrN2O2S
Molecular Weight389.27 g/mol
Exact Mass387.99
IUPAC Name1-(benzenesulfonyl)-3-bromo-2,6-dimethylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(Br)c(C)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H13BrN2O2S/c1-11-8-16-15(9-13(11)10-19)17(18)12(2)20(16)23(21,22)14-6-4-3-5-7-14/h3-9H,1-2H3
InChIKeyXUJDMCQXPJPWFO-UHFFFAOYSA-N
XLogP4.13
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.27
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-bromo-2,6-dimethylindole-5-carbonitrile?
The IUPAC name of 1-(benzenesulfonyl)-3-bromo-2,6-dimethylindole-5-carbonitrile (CID 137369381) is 1-(benzenesulfonyl)-3-bromo-2,6-dimethylindole-5-carbonitrile.
What is the SMILES notation for 1-(benzenesulfonyl)-3-bromo-2,6-dimethylindole-5-carbonitrile?
The canonical SMILES for 1-(benzenesulfonyl)-3-bromo-2,6-dimethylindole-5-carbonitrile is Cc1cc2c(cc1C#N)c(Br)c(C)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-3-bromo-2,6-dimethylindole-5-carbonitrile?
The InChIKey is XUJDMCQXPJPWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O2S/c1-11-8-16-15(9-13(11)10-19)17(18)12(2)20(16)23(21,22)14-6-4-3-5-7-14/h3-9H,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-3-bromo-2,6-dimethylindole-5-carbonitrile?
1-(benzenesulfonyl)-3-bromo-2,6-dimethylindole-5-carbonitrile has a molecular weight of 389.27 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-bromo-2,6-dimethylindole-5-carbonitrile is sourced from PubChem (CID 137369381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).