2-butylsulfonyl-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole

C16H22N2O3S — CID 113090234

IUPAC2-butylsulfonyl-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCCCS(=O)(=O)N1CCc2c([nH]c3ccc(OC)cc23)C1
InChIInChI=1S/C16H22N2O3S/c1-3-4-9-22(19,20)18-8-7-13-14-10-12(21-2)5-6-15(14)17-16(13)11-18/h5-6,10,17H,3-4,7-9,11H2,1-2H3
InChIKeyCVPQTBPADOPRSH-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.66
Rot. Bonds5

About 2-butylsulfonyl-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole

2-butylsulfonyl-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 113090234) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 2-butylsulfonyl-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name2-butylsulfonyl-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID113090234
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name2-butylsulfonyl-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCCCS(=O)(=O)N1CCc2c([nH]c3ccc(OC)cc23)C1
InChIInChI=1S/C16H22N2O3S/c1-3-4-9-22(19,20)18-8-7-13-14-10-12(21-2)5-6-15(14)17-16(13)11-18/h5-6,10,17H,3-4,7-9,11H2,1-2H3
InChIKeyCVPQTBPADOPRSH-UHFFFAOYSA-N
XLogP2.66
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-methoxy-2-propylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089353
6-fluoro-2-propylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 113090120
2-butylsulfonyl-8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089291
2-butylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 113081876
4-[(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole
CID 113090263
N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl)butane-1-sulfonamide
CID 113097088
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
6-chloro-N-(3-chloro-5-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide
CID 146387587
8-methoxy-2-(5-methylthiophen-2-yl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089370
(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 113090192
N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl)propane-1-sulfonamide
CID 113097087

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfonyl-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 2-butylsulfonyl-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 113090234) is 2-butylsulfonyl-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 2-butylsulfonyl-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 2-butylsulfonyl-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole is CCCCS(=O)(=O)N1CCc2c([nH]c3ccc(OC)cc23)C1.
What is the InChIKey of 2-butylsulfonyl-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is CVPQTBPADOPRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-3-4-9-22(19,20)18-8-7-13-14-10-12(21-2)5-6-15(14)17-16(13)11-18/h5-6,10,17H,3-4,7-9,11H2,1-2H3.
What are the key properties of 2-butylsulfonyl-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole?
2-butylsulfonyl-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 322.43 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfonyl-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 113090234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).