3-bromo-6-methylsulfonyl-5H-pyrido[3,2-b]indole

C12H9BrN2O2S — CID 118196400

IUPAC3-bromo-6-methylsulfonyl-5H-pyrido[3,2-b]indole
SMILESCS(=O)(=O)c1cccc2c1[nH]c1cc(Br)cnc12
InChIInChI=1S/C12H9BrN2O2S/c1-18(16,17)10-4-2-3-8-11-9(15-12(8)10)5-7(13)6-14-11/h2-6,15H,1H3
InChIKeyKLCPXOJQPSNJDC-UHFFFAOYSA-N
MW325.19 g/mol
LogP2.88
Rot. Bonds1

About 3-bromo-6-methylsulfonyl-5H-pyrido[3,2-b]indole

3-bromo-6-methylsulfonyl-5H-pyrido[3,2-b]indole (PubChem CID 118196400) has the molecular formula C12H9BrN2O2S and a molecular weight of 325.19 g/mol. Its IUPAC name is 3-bromo-6-methylsulfonyl-5H-pyrido[3,2-b]indole.

Molecular Properties

Compound Name3-bromo-6-methylsulfonyl-5H-pyrido[3,2-b]indole
PubChem CID118196400
Molecular FormulaC12H9BrN2O2S
Molecular Weight325.19 g/mol
Exact Mass323.96
IUPAC Name3-bromo-6-methylsulfonyl-5H-pyrido[3,2-b]indole
SMILESCS(=O)(=O)c1cccc2c1[nH]c1cc(Br)cnc12
InChIInChI=1S/C12H9BrN2O2S/c1-18(16,17)10-4-2-3-8-11-9(15-12(8)10)5-7(13)6-14-11/h2-6,15H,1H3
InChIKeyKLCPXOJQPSNJDC-UHFFFAOYSA-N
XLogP2.88
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-methylsulfonyl-5H-pyrido[3,2-b]indole?
The IUPAC name of 3-bromo-6-methylsulfonyl-5H-pyrido[3,2-b]indole (CID 118196400) is 3-bromo-6-methylsulfonyl-5H-pyrido[3,2-b]indole.
What is the SMILES notation for 3-bromo-6-methylsulfonyl-5H-pyrido[3,2-b]indole?
The canonical SMILES for 3-bromo-6-methylsulfonyl-5H-pyrido[3,2-b]indole is CS(=O)(=O)c1cccc2c1[nH]c1cc(Br)cnc12.
What is the InChIKey of 3-bromo-6-methylsulfonyl-5H-pyrido[3,2-b]indole?
The InChIKey is KLCPXOJQPSNJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O2S/c1-18(16,17)10-4-2-3-8-11-9(15-12(8)10)5-7(13)6-14-11/h2-6,15H,1H3.
What are the key properties of 3-bromo-6-methylsulfonyl-5H-pyrido[3,2-b]indole?
3-bromo-6-methylsulfonyl-5H-pyrido[3,2-b]indole has a molecular weight of 325.19 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-methylsulfonyl-5H-pyrido[3,2-b]indole is sourced from PubChem (CID 118196400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).