6-(4-methylphenyl)sulfanyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;hydrochloride

C18H19ClN2S — CID 68818641

IUPAC6-(4-methylphenyl)sulfanyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;hydrochloride
SMILESCc1ccc(Sc2cccc3c4c([nH]c23)CCNC4)cc1.Cl
InChIInChI=1S/C18H18N2S.ClH/c1-12-5-7-13(8-6-12)21-17-4-2-3-14-15-11-19-10-9-16(15)20-18(14)17;/h2-8,19-20H,9-11H2,1H3;1H
InChIKeyUOFXIKFSWXWKEL-UHFFFAOYSA-N
MW330.88 g/mol
LogP4.70
Rot. Bonds2

About 6-(4-methylphenyl)sulfanyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;hydrochloride

6-(4-methylphenyl)sulfanyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;hydrochloride (PubChem CID 68818641) has the molecular formula C18H19ClN2S and a molecular weight of 330.88 g/mol. Its IUPAC name is 6-(4-methylphenyl)sulfanyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;hydrochloride.

Molecular Properties

Compound Name6-(4-methylphenyl)sulfanyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;hydrochloride
PubChem CID68818641
Molecular FormulaC18H19ClN2S
Molecular Weight330.88 g/mol
Exact Mass330.10
IUPAC Name6-(4-methylphenyl)sulfanyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;hydrochloride
SMILESCc1ccc(Sc2cccc3c4c([nH]c23)CCNC4)cc1.Cl
InChIInChI=1S/C18H18N2S.ClH/c1-12-5-7-13(8-6-12)21-17-4-2-3-14-15-11-19-10-9-16(15)20-18(14)17;/h2-8,19-20H,9-11H2,1H3;1H
InChIKeyUOFXIKFSWXWKEL-UHFFFAOYSA-N
XLogP4.70
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 6-(4-methylphenyl)sulfanyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;hydrochloride?
The IUPAC name of 6-(4-methylphenyl)sulfanyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;hydrochloride (CID 68818641) is 6-(4-methylphenyl)sulfanyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;hydrochloride.
What is the SMILES notation for 6-(4-methylphenyl)sulfanyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;hydrochloride?
The canonical SMILES for 6-(4-methylphenyl)sulfanyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;hydrochloride is Cc1ccc(Sc2cccc3c4c([nH]c23)CCNC4)cc1.Cl.
What is the InChIKey of 6-(4-methylphenyl)sulfanyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;hydrochloride?
The InChIKey is UOFXIKFSWXWKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2S.ClH/c1-12-5-7-13(8-6-12)21-17-4-2-3-14-15-11-19-10-9-16(15)20-18(14)17;/h2-8,19-20H,9-11H2,1H3;1H.
What are the key properties of 6-(4-methylphenyl)sulfanyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;hydrochloride?
6-(4-methylphenyl)sulfanyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;hydrochloride has a molecular weight of 330.88 g/mol, XLogP of 4.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)sulfanyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;hydrochloride is sourced from PubChem (CID 68818641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).