6-fluoro-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C21H21FN2O2S — CID 113090132

IUPAC6-fluoro-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESO=S(=O)(c1ccc2c(c1)CCCC2)N1CCc2c([nH]c3ccc(F)cc23)C1
InChIInChI=1S/C21H21FN2O2S/c22-16-6-8-20-19(12-16)18-9-10-24(13-21(18)23-20)27(25,26)17-7-5-14-3-1-2-4-15(14)11-17/h5-8,11-12,23H,1-4,9-10,13H2
InChIKeyKVSACEQEGBARGP-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.93
Rot. Bonds2

About 6-fluoro-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

6-fluoro-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 113090132) has the molecular formula C21H21FN2O2S and a molecular weight of 384.48 g/mol. Its IUPAC name is 6-fluoro-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name6-fluoro-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID113090132
Molecular FormulaC21H21FN2O2S
Molecular Weight384.48 g/mol
Exact Mass384.13
IUPAC Name6-fluoro-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESO=S(=O)(c1ccc2c(c1)CCCC2)N1CCc2c([nH]c3ccc(F)cc23)C1
InChIInChI=1S/C21H21FN2O2S/c22-16-6-8-20-19(12-16)18-9-10-24(13-21(18)23-20)27(25,26)17-7-5-14-3-1-2-4-15(14)11-17/h5-8,11-12,23H,1-4,9-10,13H2
InChIKeyKVSACEQEGBARGP-UHFFFAOYSA-N
XLogP3.93
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.93
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-(5-chlorothiophen-2-yl)sulfonyl-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 113090151
6-fluoro-2-propylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 113090120
8-tert-butyl-2-(4-fluorophenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089519
(4-fluorophenyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone
CID 8698232
5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 53145333
6-fluoro-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 113090116
5-[(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)sulfonyl]-1,3-dihydroindol-2-one
CID 113089764
2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 3854141
1-[5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)-2,3-dihydroindol-1-yl]ethanone
CID 113089922
6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide
CID 146387568
8-fluoro-2-propylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 47071855
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-one
CID 43084113

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 6-fluoro-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 113090132) is 6-fluoro-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 6-fluoro-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 6-fluoro-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is O=S(=O)(c1ccc2c(c1)CCCC2)N1CCc2c([nH]c3ccc(F)cc23)C1.
What is the InChIKey of 6-fluoro-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is KVSACEQEGBARGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2S/c22-16-6-8-20-19(12-16)18-9-10-24(13-21(18)23-20)27(25,26)17-7-5-14-3-1-2-4-15(14)11-17/h5-8,11-12,23H,1-4,9-10,13H2.
What are the key properties of 6-fluoro-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
6-fluoro-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 384.48 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 113090132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).