3-methyl-6-methylsulfanyl-9H-pyrido[2,3-b]indole

C13H12N2S — CID 58028080

IUPAC3-methyl-6-methylsulfanyl-9H-pyrido[2,3-b]indole
SMILESCSc1ccc2[nH]c3ncc(C)cc3c2c1
InChIInChI=1S/C13H12N2S/c1-8-5-11-10-6-9(16-2)3-4-12(10)15-13(11)14-7-8/h3-7H,1-2H3,(H,14,15)
InChIKeyAFYLVOUJCZNTTI-UHFFFAOYSA-N
MW228.32 g/mol
LogP3.75
Rot. Bonds1

About 3-methyl-6-methylsulfanyl-9H-pyrido[2,3-b]indole

3-methyl-6-methylsulfanyl-9H-pyrido[2,3-b]indole (PubChem CID 58028080) has the molecular formula C13H12N2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 3-methyl-6-methylsulfanyl-9H-pyrido[2,3-b]indole.

Molecular Properties

Compound Name3-methyl-6-methylsulfanyl-9H-pyrido[2,3-b]indole
PubChem CID58028080
Molecular FormulaC13H12N2S
Molecular Weight228.32 g/mol
Exact Mass228.07
IUPAC Name3-methyl-6-methylsulfanyl-9H-pyrido[2,3-b]indole
SMILESCSc1ccc2[nH]c3ncc(C)cc3c2c1
InChIInChI=1S/C13H12N2S/c1-8-5-11-10-6-9(16-2)3-4-12(10)15-13(11)14-7-8/h3-7H,1-2H3,(H,14,15)
InChIKeyAFYLVOUJCZNTTI-UHFFFAOYSA-N
XLogP3.75
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-methylsulfanyl-9H-pyrido[2,3-b]indole?
The IUPAC name of 3-methyl-6-methylsulfanyl-9H-pyrido[2,3-b]indole (CID 58028080) is 3-methyl-6-methylsulfanyl-9H-pyrido[2,3-b]indole.
What is the SMILES notation for 3-methyl-6-methylsulfanyl-9H-pyrido[2,3-b]indole?
The canonical SMILES for 3-methyl-6-methylsulfanyl-9H-pyrido[2,3-b]indole is CSc1ccc2[nH]c3ncc(C)cc3c2c1.
What is the InChIKey of 3-methyl-6-methylsulfanyl-9H-pyrido[2,3-b]indole?
The InChIKey is AFYLVOUJCZNTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2S/c1-8-5-11-10-6-9(16-2)3-4-12(10)15-13(11)14-7-8/h3-7H,1-2H3,(H,14,15).
What are the key properties of 3-methyl-6-methylsulfanyl-9H-pyrido[2,3-b]indole?
3-methyl-6-methylsulfanyl-9H-pyrido[2,3-b]indole has a molecular weight of 228.32 g/mol, XLogP of 3.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-methylsulfanyl-9H-pyrido[2,3-b]indole is sourced from PubChem (CID 58028080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).