N-(3-fluorophenyl)-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-sulfonamide;hydrochloride

C18H19ClFN3O2S — CID 45113653

IUPACN-(3-fluorophenyl)-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-sulfonamide;hydrochloride
SMILESCN1CCc2[nH]c3ccc(S(=O)(=O)Nc4cccc(F)c4)cc3c2C1.Cl
InChIInChI=1S/C18H18FN3O2S.ClH/c1-22-8-7-18-16(11-22)15-10-14(5-6-17(15)20-18)25(23,24)21-13-4-2-3-12(19)9-13;/h2-6,9-10,20-21H,7-8,11H2,1H3;1H
InChIKeyLEEDRVGVQYVFHX-UHFFFAOYSA-N
MW395.89 g/mol
LogP3.52
Rot. Bonds3

About N-(3-fluorophenyl)-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-sulfonamide;hydrochloride

N-(3-fluorophenyl)-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-sulfonamide;hydrochloride (PubChem CID 45113653) has the molecular formula C18H19ClFN3O2S and a molecular weight of 395.89 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-sulfonamide;hydrochloride
PubChem CID45113653
Molecular FormulaC18H19ClFN3O2S
Molecular Weight395.89 g/mol
Exact Mass395.09
IUPAC NameN-(3-fluorophenyl)-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-sulfonamide;hydrochloride
SMILESCN1CCc2[nH]c3ccc(S(=O)(=O)Nc4cccc(F)c4)cc3c2C1.Cl
InChIInChI=1S/C18H18FN3O2S.ClH/c1-22-8-7-18-16(11-22)15-10-14(5-6-17(15)20-18)25(23,24)21-13-4-2-3-12(19)9-13;/h2-6,9-10,20-21H,7-8,11H2,1H3;1H
InChIKeyLEEDRVGVQYVFHX-UHFFFAOYSA-N
XLogP3.52
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.52
H-Bond Donors ≤ 52
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 N-(3-fluorophenyl)-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-sulfonamide;hydrochloride?
The IUPAC name of N-(3-fluorophenyl)-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-sulfonamide;hydrochloride (CID 45113653) is N-(3-fluorophenyl)-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-sulfonamide;hydrochloride.
What is the SMILES notation for N-(3-fluorophenyl)-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-sulfonamide;hydrochloride?
The canonical SMILES for N-(3-fluorophenyl)-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-sulfonamide;hydrochloride is CN1CCc2[nH]c3ccc(S(=O)(=O)Nc4cccc(F)c4)cc3c2C1.Cl.
What is the InChIKey of N-(3-fluorophenyl)-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-sulfonamide;hydrochloride?
The InChIKey is LEEDRVGVQYVFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2S.ClH/c1-22-8-7-18-16(11-22)15-10-14(5-6-17(15)20-18)25(23,24)21-13-4-2-3-12(19)9-13;/h2-6,9-10,20-21H,7-8,11H2,1H3;1H.
What are the key properties of N-(3-fluorophenyl)-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-sulfonamide;hydrochloride?
N-(3-fluorophenyl)-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-sulfonamide;hydrochloride has a molecular weight of 395.89 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-sulfonamide;hydrochloride is sourced from PubChem (CID 45113653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).