1-[1-(3-fluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanethione

C21H19FN2S — CID 87326395

IUPAC1-[1-(3-fluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanethione
SMILESCC(=S)N1CC2(CC2)c2c([nH]c3ccccc23)C1c1cccc(F)c1
InChIInChI=1S/C21H19FN2S/c1-13(25)24-12-21(9-10-21)18-16-7-2-3-8-17(16)23-19(18)20(24)14-5-4-6-15(22)11-14/h2-8,11,20,23H,9-10,12H2,1H3
InChIKeyCLWVMRFYFNEYMM-UHFFFAOYSA-N
MW350.46 g/mol
LogP5.09
Rot. Bonds1

About 1-[1-(3-fluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanethione

1-[1-(3-fluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanethione (PubChem CID 87326395) has the molecular formula C21H19FN2S and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-[1-(3-fluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanethione.

Molecular Properties

Compound Name1-[1-(3-fluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanethione
PubChem CID87326395
Molecular FormulaC21H19FN2S
Molecular Weight350.46 g/mol
Exact Mass350.13
IUPAC Name1-[1-(3-fluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanethione
SMILESCC(=S)N1CC2(CC2)c2c([nH]c3ccccc23)C1c1cccc(F)c1
InChIInChI=1S/C21H19FN2S/c1-13(25)24-12-21(9-10-21)18-16-7-2-3-8-17(16)23-19(18)20(24)14-5-4-6-15(22)11-14/h2-8,11,20,23H,9-10,12H2,1H3
InChIKeyCLWVMRFYFNEYMM-UHFFFAOYSA-N
XLogP5.09
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanethione?
The IUPAC name of 1-[1-(3-fluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanethione (CID 87326395) is 1-[1-(3-fluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanethione.
What is the SMILES notation for 1-[1-(3-fluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanethione?
The canonical SMILES for 1-[1-(3-fluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanethione is CC(=S)N1CC2(CC2)c2c([nH]c3ccccc23)C1c1cccc(F)c1.
What is the InChIKey of 1-[1-(3-fluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanethione?
The InChIKey is CLWVMRFYFNEYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2S/c1-13(25)24-12-21(9-10-21)18-16-7-2-3-8-17(16)23-19(18)20(24)14-5-4-6-15(22)11-14/h2-8,11,20,23H,9-10,12H2,1H3.
What are the key properties of 1-[1-(3-fluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanethione?
1-[1-(3-fluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanethione has a molecular weight of 350.46 g/mol, XLogP of 5.09, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanethione is sourced from PubChem (CID 87326395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).