3-[2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

C23H20FN3O2S — CID 15734854

IUPAC3-[2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESO=S1(=O)c2cccc3cccc(c23)N1CCN1CCc2[nH]c3ccc(F)cc3c2C1
InChIInChI=1S/C23H20FN3O2S/c24-16-7-8-19-17(13-16)18-14-26(10-9-20(18)25-19)11-12-27-21-5-1-3-15-4-2-6-22(23(15)21)30(27,28)29/h1-8,13,25H,9-12,14H2
InChIKeyLTPYIDOIUHLOIM-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.03
Rot. Bonds3

About 3-[2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

3-[2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (PubChem CID 15734854) has the molecular formula C23H20FN3O2S and a molecular weight of 421.50 g/mol. Its IUPAC name is 3-[2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.

Molecular Properties

Compound Name3-[2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
PubChem CID15734854
Molecular FormulaC23H20FN3O2S
Molecular Weight421.50 g/mol
Exact Mass421.13
IUPAC Name3-[2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESO=S1(=O)c2cccc3cccc(c23)N1CCN1CCc2[nH]c3ccc(F)cc3c2C1
InChIInChI=1S/C23H20FN3O2S/c24-16-7-8-19-17(13-16)18-14-26(10-9-20(18)25-19)11-12-27-21-5-1-3-15-4-2-6-22(23(15)21)30(27,28)29/h1-8,13,25H,9-12,14H2
InChIKeyLTPYIDOIUHLOIM-UHFFFAOYSA-N
XLogP4.03
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide with MolForge

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Related Compounds

8-fluoro-2-[4-(4-fluorophenyl)butyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 124781824
3-[2-[4-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]piperidin-1-yl]ethyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 14995563
3-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propyl 4-fluorobenzoate
CID 122174311
2-(4-fluorophenyl)-5-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentanenitrile
CID 70619119
8-(3-fluorophenyl)sulfonyl-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 45113403
4-[(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-1,3-oxazolidin-2-one
CID 122154149
8-fluoro-2-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 106821098
3-[6-[4-(2-fluorophenyl)piperazin-1-yl]hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide;hydrochloride
CID 155546189
1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone
CID 113089232
3-[(5-fluoro-2-methoxyphenyl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 8020802
5-[(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-4-methylthiadiazole
CID 122154350
1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-pyrrol-1-ylbutan-1-one
CID 125138508

Frequently Asked Questions

What is the IUPAC name of 3-[2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The IUPAC name of 3-[2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (CID 15734854) is 3-[2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.
What is the SMILES notation for 3-[2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The canonical SMILES for 3-[2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is O=S1(=O)c2cccc3cccc(c23)N1CCN1CCc2[nH]c3ccc(F)cc3c2C1.
What is the InChIKey of 3-[2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The InChIKey is LTPYIDOIUHLOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2S/c24-16-7-8-19-17(13-16)18-14-26(10-9-20(18)25-19)11-12-27-21-5-1-3-15-4-2-6-22(23(15)21)30(27,28)29/h1-8,13,25H,9-12,14H2.
What are the key properties of 3-[2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
3-[2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide has a molecular weight of 421.50 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is sourced from PubChem (CID 15734854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).