6-fluoro-2-propylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C14H17FN2O2S — CID 113090120

IUPAC6-fluoro-2-propylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCCS(=O)(=O)N1CCc2c([nH]c3ccc(F)cc23)C1
InChIInChI=1S/C14H17FN2O2S/c1-2-7-20(18,19)17-6-5-11-12-8-10(15)3-4-13(12)16-14(11)9-17/h3-4,8,16H,2,5-7,9H2,1H3
InChIKeyWXJJYVPEMVJKPB-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.40
Rot. Bonds3

About 6-fluoro-2-propylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

6-fluoro-2-propylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 113090120) has the molecular formula C14H17FN2O2S and a molecular weight of 296.37 g/mol. Its IUPAC name is 6-fluoro-2-propylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name6-fluoro-2-propylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID113090120
Molecular FormulaC14H17FN2O2S
Molecular Weight296.37 g/mol
Exact Mass296.10
IUPAC Name6-fluoro-2-propylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCCS(=O)(=O)N1CCc2c([nH]c3ccc(F)cc23)C1
InChIInChI=1S/C14H17FN2O2S/c1-2-7-20(18,19)17-6-5-11-12-8-10(15)3-4-13(12)16-14(11)9-17/h3-4,8,16H,2,5-7,9H2,1H3
InChIKeyWXJJYVPEMVJKPB-UHFFFAOYSA-N
XLogP2.40
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.40
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

8-fluoro-2-propylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 47071855
2-butylsulfonyl-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 113090234
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
6-fluoro-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 113090132
2-(5-chlorothiophen-2-yl)sulfonyl-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 113090151
ethyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 113090109
2-ethyl-7-fluoro-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole
CID 71425514
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
6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide
CID 146387568
6-fluoro-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 113090116

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-propylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 6-fluoro-2-propylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 113090120) is 6-fluoro-2-propylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 6-fluoro-2-propylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 6-fluoro-2-propylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is CCCS(=O)(=O)N1CCc2c([nH]c3ccc(F)cc23)C1.
What is the InChIKey of 6-fluoro-2-propylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is WXJJYVPEMVJKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2S/c1-2-7-20(18,19)17-6-5-11-12-8-10(15)3-4-13(12)16-14(11)9-17/h3-4,8,16H,2,5-7,9H2,1H3.
What are the key properties of 6-fluoro-2-propylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
6-fluoro-2-propylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 296.37 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-propylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 113090120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).