3-bromo-6-methyl-1-(4-methylsulfonylphenyl)indole-5-carbonitrile

C17H13BrN2O2S — CID 137368034

IUPAC3-bromo-6-methyl-1-(4-methylsulfonylphenyl)indole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(Br)cn2-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H13BrN2O2S/c1-11-7-17-15(8-12(11)9-19)16(18)10-20(17)13-3-5-14(6-4-13)23(2,21)22/h3-8,10H,1-2H3
InChIKeyWVPPPZIQGRIPTJ-UHFFFAOYSA-N
MW389.27 g/mol
LogP3.98
Rot. Bonds2

About 3-bromo-6-methyl-1-(4-methylsulfonylphenyl)indole-5-carbonitrile

3-bromo-6-methyl-1-(4-methylsulfonylphenyl)indole-5-carbonitrile (PubChem CID 137368034) has the molecular formula C17H13BrN2O2S and a molecular weight of 389.27 g/mol. Its IUPAC name is 3-bromo-6-methyl-1-(4-methylsulfonylphenyl)indole-5-carbonitrile.

Molecular Properties

Compound Name3-bromo-6-methyl-1-(4-methylsulfonylphenyl)indole-5-carbonitrile
PubChem CID137368034
Molecular FormulaC17H13BrN2O2S
Molecular Weight389.27 g/mol
Exact Mass387.99
IUPAC Name3-bromo-6-methyl-1-(4-methylsulfonylphenyl)indole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(Br)cn2-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H13BrN2O2S/c1-11-7-17-15(8-12(11)9-19)16(18)10-20(17)13-3-5-14(6-4-13)23(2,21)22/h3-8,10H,1-2H3
InChIKeyWVPPPZIQGRIPTJ-UHFFFAOYSA-N
XLogP3.98
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 ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-methyl-1-(4-methylsulfonylphenyl)indole-5-carbonitrile?
The IUPAC name of 3-bromo-6-methyl-1-(4-methylsulfonylphenyl)indole-5-carbonitrile (CID 137368034) is 3-bromo-6-methyl-1-(4-methylsulfonylphenyl)indole-5-carbonitrile.
What is the SMILES notation for 3-bromo-6-methyl-1-(4-methylsulfonylphenyl)indole-5-carbonitrile?
The canonical SMILES for 3-bromo-6-methyl-1-(4-methylsulfonylphenyl)indole-5-carbonitrile is Cc1cc2c(cc1C#N)c(Br)cn2-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-bromo-6-methyl-1-(4-methylsulfonylphenyl)indole-5-carbonitrile?
The InChIKey is WVPPPZIQGRIPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O2S/c1-11-7-17-15(8-12(11)9-19)16(18)10-20(17)13-3-5-14(6-4-13)23(2,21)22/h3-8,10H,1-2H3.
What are the key properties of 3-bromo-6-methyl-1-(4-methylsulfonylphenyl)indole-5-carbonitrile?
3-bromo-6-methyl-1-(4-methylsulfonylphenyl)indole-5-carbonitrile has a molecular weight of 389.27 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-methyl-1-(4-methylsulfonylphenyl)indole-5-carbonitrile is sourced from PubChem (CID 137368034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).