8-(3-fluorophenyl)sulfonyl-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole

C18H17FN2O2S — CID 45113403

IUPAC8-(3-fluorophenyl)sulfonyl-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESCN1CCc2[nH]c3ccc(S(=O)(=O)c4cccc(F)c4)cc3c2C1
InChIInChI=1S/C18H17FN2O2S/c1-21-8-7-18-16(11-21)15-10-14(5-6-17(15)20-18)24(22,23)13-4-2-3-12(19)9-13/h2-6,9-10,20H,7-8,11H2,1H3
InChIKeyFFBYQNGVWMOITA-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.13
Rot. Bonds2

About 8-(3-fluorophenyl)sulfonyl-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole

8-(3-fluorophenyl)sulfonyl-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole (PubChem CID 45113403) has the molecular formula C18H17FN2O2S and a molecular weight of 344.41 g/mol. Its IUPAC name is 8-(3-fluorophenyl)sulfonyl-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name8-(3-fluorophenyl)sulfonyl-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
PubChem CID45113403
Molecular FormulaC18H17FN2O2S
Molecular Weight344.41 g/mol
Exact Mass344.10
IUPAC Name8-(3-fluorophenyl)sulfonyl-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESCN1CCc2[nH]c3ccc(S(=O)(=O)c4cccc(F)c4)cc3c2C1
InChIInChI=1S/C18H17FN2O2S/c1-21-8-7-18-16(11-21)15-10-14(5-6-17(15)20-18)24(22,23)13-4-2-3-12(19)9-13/h2-6,9-10,20H,7-8,11H2,1H3
InChIKeyFFBYQNGVWMOITA-UHFFFAOYSA-N
XLogP3.13
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.13
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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Frequently Asked Questions

What is the IUPAC name of 8-(3-fluorophenyl)sulfonyl-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The IUPAC name of 8-(3-fluorophenyl)sulfonyl-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole (CID 45113403) is 8-(3-fluorophenyl)sulfonyl-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole.
What is the SMILES notation for 8-(3-fluorophenyl)sulfonyl-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The canonical SMILES for 8-(3-fluorophenyl)sulfonyl-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole is CN1CCc2[nH]c3ccc(S(=O)(=O)c4cccc(F)c4)cc3c2C1.
What is the InChIKey of 8-(3-fluorophenyl)sulfonyl-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The InChIKey is FFBYQNGVWMOITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2S/c1-21-8-7-18-16(11-21)15-10-14(5-6-17(15)20-18)24(22,23)13-4-2-3-12(19)9-13/h2-6,9-10,20H,7-8,11H2,1H3.
What are the key properties of 8-(3-fluorophenyl)sulfonyl-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
8-(3-fluorophenyl)sulfonyl-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole has a molecular weight of 344.41 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-fluorophenyl)sulfonyl-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 45113403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).