1-ethyl-4-methylsulfonyl-9H-pyrido[3,4-b]indole

C14H14N2O2S — CID 23427306

IUPAC1-ethyl-4-methylsulfonyl-9H-pyrido[3,4-b]indole
SMILESCCc1ncc(S(C)(=O)=O)c2c1[nH]c1ccccc12
InChIInChI=1S/C14H14N2O2S/c1-3-10-14-13(12(8-15-10)19(2,17)18)9-6-4-5-7-11(9)16-14/h4-8,16H,3H2,1-2H3
InChIKeyIXTQWSZHVPVLAL-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.68
Rot. Bonds2

About 1-ethyl-4-methylsulfonyl-9H-pyrido[3,4-b]indole

1-ethyl-4-methylsulfonyl-9H-pyrido[3,4-b]indole (PubChem CID 23427306) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 1-ethyl-4-methylsulfonyl-9H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-ethyl-4-methylsulfonyl-9H-pyrido[3,4-b]indole
PubChem CID23427306
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name1-ethyl-4-methylsulfonyl-9H-pyrido[3,4-b]indole
SMILESCCc1ncc(S(C)(=O)=O)c2c1[nH]c1ccccc12
InChIInChI=1S/C14H14N2O2S/c1-3-10-14-13(12(8-15-10)19(2,17)18)9-6-4-5-7-11(9)16-14/h4-8,16H,3H2,1-2H3
InChIKeyIXTQWSZHVPVLAL-UHFFFAOYSA-N
XLogP2.68
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-ethyl-4-methylsulfonyl-9H-pyrido[3,4-b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-methylsulfonyl-9H-pyrido[3,4-b]indole?
The IUPAC name of 1-ethyl-4-methylsulfonyl-9H-pyrido[3,4-b]indole (CID 23427306) is 1-ethyl-4-methylsulfonyl-9H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-ethyl-4-methylsulfonyl-9H-pyrido[3,4-b]indole?
The canonical SMILES for 1-ethyl-4-methylsulfonyl-9H-pyrido[3,4-b]indole is CCc1ncc(S(C)(=O)=O)c2c1[nH]c1ccccc12.
What is the InChIKey of 1-ethyl-4-methylsulfonyl-9H-pyrido[3,4-b]indole?
The InChIKey is IXTQWSZHVPVLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-3-10-14-13(12(8-15-10)19(2,17)18)9-6-4-5-7-11(9)16-14/h4-8,16H,3H2,1-2H3.
What are the key properties of 1-ethyl-4-methylsulfonyl-9H-pyrido[3,4-b]indole?
1-ethyl-4-methylsulfonyl-9H-pyrido[3,4-b]indole has a molecular weight of 274.35 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-methylsulfonyl-9H-pyrido[3,4-b]indole is sourced from PubChem (CID 23427306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).