2-(2-chloroethylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole

C13H15ClN2O2S — CID 107651021

IUPAC2-(2-chloroethylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESO=S(=O)(CCCl)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C13H15ClN2O2S/c14-6-8-19(17,18)16-7-5-13-11(9-16)10-3-1-2-4-12(10)15-13/h1-4,15H,5-9H2
InChIKeyFKKPXGKSNKGFSX-UHFFFAOYSA-N
MW298.80 g/mol
LogP2.09
Rot. Bonds3

About 2-(2-chloroethylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole

2-(2-chloroethylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole (PubChem CID 107651021) has the molecular formula C13H15ClN2O2S and a molecular weight of 298.80 g/mol. Its IUPAC name is 2-(2-chloroethylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name2-(2-chloroethylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
PubChem CID107651021
Molecular FormulaC13H15ClN2O2S
Molecular Weight298.80 g/mol
Exact Mass298.05
IUPAC Name2-(2-chloroethylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESO=S(=O)(CCCl)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C13H15ClN2O2S/c14-6-8-19(17,18)16-7-5-13-11(9-16)10-3-1-2-4-12(10)15-13/h1-4,15H,5-9H2
InChIKeyFKKPXGKSNKGFSX-UHFFFAOYSA-N
XLogP2.09
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.80
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-(2-chloroethylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-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

Related Compounds

2-propan-2-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 61355681
2-(2-phenylethylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 113081896
2-naphthalen-2-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 16582503
2-butylsulfonyl-8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089291
8-fluoro-2-propylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 47071855
2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 24602976
8-tert-butyl-2-propylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089514
8-methoxy-2-propylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089353
2-[3-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 24602975
2-butylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 113081876
1-[4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)phenyl]pyrrolidin-2-one
CID 29135603
4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)-2,1,3-benzothiadiazole
CID 24590337

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The IUPAC name of 2-(2-chloroethylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole (CID 107651021) is 2-(2-chloroethylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole.
What is the SMILES notation for 2-(2-chloroethylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The canonical SMILES for 2-(2-chloroethylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole is O=S(=O)(CCCl)N1CCc2[nH]c3ccccc3c2C1.
What is the InChIKey of 2-(2-chloroethylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The InChIKey is FKKPXGKSNKGFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2S/c14-6-8-19(17,18)16-7-5-13-11(9-16)10-3-1-2-4-12(10)15-13/h1-4,15H,5-9H2.
What are the key properties of 2-(2-chloroethylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole?
2-(2-chloroethylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole has a molecular weight of 298.80 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 107651021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).