2-butylsulfonyl-8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole

C15H19ClN2O2S — CID 113089291

IUPAC2-butylsulfonyl-8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESCCCCS(=O)(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C15H19ClN2O2S/c1-2-3-8-21(19,20)18-7-6-15-13(10-18)12-9-11(16)4-5-14(12)17-15/h4-5,9,17H,2-3,6-8,10H2,1H3
InChIKeyFWXLPBXHWBTLEO-UHFFFAOYSA-N
MW326.85 g/mol
LogP3.31
Rot. Bonds4

About 2-butylsulfonyl-8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole

2-butylsulfonyl-8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole (PubChem CID 113089291) has the molecular formula C15H19ClN2O2S and a molecular weight of 326.85 g/mol. Its IUPAC name is 2-butylsulfonyl-8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name2-butylsulfonyl-8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole
PubChem CID113089291
Molecular FormulaC15H19ClN2O2S
Molecular Weight326.85 g/mol
Exact Mass326.09
IUPAC Name2-butylsulfonyl-8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESCCCCS(=O)(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C15H19ClN2O2S/c1-2-3-8-21(19,20)18-7-6-15-13(10-18)12-9-11(16)4-5-14(12)17-15/h4-5,9,17H,2-3,6-8,10H2,1H3
InChIKeyFWXLPBXHWBTLEO-UHFFFAOYSA-N
XLogP3.31
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.85
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-butylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 113081876
8-fluoro-2-propylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 47071855
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-butylsulfonyl-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 113090234
8-chloro-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089299
2-(2-chloroethylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 107651021
6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide
CID 146387568
6-fluoro-2-propylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 113090120
2-(2-phenylethylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 113081896
methyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 113089288
1-(9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)ethanone
CID 67357282

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfonyl-8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The IUPAC name of 2-butylsulfonyl-8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole (CID 113089291) is 2-butylsulfonyl-8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole.
What is the SMILES notation for 2-butylsulfonyl-8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The canonical SMILES for 2-butylsulfonyl-8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole is CCCCS(=O)(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1.
What is the InChIKey of 2-butylsulfonyl-8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The InChIKey is FWXLPBXHWBTLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2S/c1-2-3-8-21(19,20)18-7-6-15-13(10-18)12-9-11(16)4-5-14(12)17-15/h4-5,9,17H,2-3,6-8,10H2,1H3.
What are the key properties of 2-butylsulfonyl-8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole?
2-butylsulfonyl-8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole has a molecular weight of 326.85 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfonyl-8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 113089291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).