1-octyl-4,9-dihydro-3H-pyrido[3,4-b]indole;hydrochloride

C19H27ClN2 — CID 135755225

IUPAC1-octyl-4,9-dihydro-3H-pyrido[3,4-b]indole;hydrochloride
SMILESCCCCCCCCC1=NCCc2c1[nH]c1ccccc21.Cl
InChIInChI=1S/C19H26N2.ClH/c1-2-3-4-5-6-7-12-18-19-16(13-14-20-18)15-10-8-9-11-17(15)21-19;/h8-11,21H,2-7,12-14H2,1H3;1H
InChIKeyJTFMJMKPDDAEHR-UHFFFAOYSA-N
MW318.89 g/mol
LogP5.69
Rot. Bonds7

About 1-octyl-4,9-dihydro-3H-pyrido[3,4-b]indole;hydrochloride

1-octyl-4,9-dihydro-3H-pyrido[3,4-b]indole;hydrochloride (PubChem CID 135755225) has the molecular formula C19H27ClN2 and a molecular weight of 318.89 g/mol. Its IUPAC name is 1-octyl-4,9-dihydro-3H-pyrido[3,4-b]indole;hydrochloride.

Molecular Properties

Compound Name1-octyl-4,9-dihydro-3H-pyrido[3,4-b]indole;hydrochloride
PubChem CID135755225
Molecular FormulaC19H27ClN2
Molecular Weight318.89 g/mol
Exact Mass318.19
IUPAC Name1-octyl-4,9-dihydro-3H-pyrido[3,4-b]indole;hydrochloride
SMILESCCCCCCCCC1=NCCc2c1[nH]c1ccccc21.Cl
InChIInChI=1S/C19H26N2.ClH/c1-2-3-4-5-6-7-12-18-19-16(13-14-20-18)15-10-8-9-11-17(15)21-19;/h8-11,21H,2-7,12-14H2,1H3;1H
InChIKeyJTFMJMKPDDAEHR-UHFFFAOYSA-N
XLogP5.69
TPSA28.15 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.89
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-undecyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium
CID 4010314
7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole
CID 155780424
5-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)pentan-1-ol
CID 170981972
1-(naphthalen-1-ylsulfinylmethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole
CID 136811326
1-(4-methylphenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole
CID 132837986
2-dodecyl-9H-carbazole
CID 21248548
1-(4-chlorophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole
CID 11242982
1-[2-[2-[(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]phenyl]ethyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole
CID 163447197
1-butyl-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizine
CID 21399518
N-[1-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)ethyl]formamide
CID 136661005
1-nonyl-9H-carbazole
CID 66872642
2-tert-butyl-3-pentyl-1H-indole
CID 121472314

Frequently Asked Questions

What is the IUPAC name of 1-octyl-4,9-dihydro-3H-pyrido[3,4-b]indole;hydrochloride?
The IUPAC name of 1-octyl-4,9-dihydro-3H-pyrido[3,4-b]indole;hydrochloride (CID 135755225) is 1-octyl-4,9-dihydro-3H-pyrido[3,4-b]indole;hydrochloride.
What is the SMILES notation for 1-octyl-4,9-dihydro-3H-pyrido[3,4-b]indole;hydrochloride?
The canonical SMILES for 1-octyl-4,9-dihydro-3H-pyrido[3,4-b]indole;hydrochloride is CCCCCCCCC1=NCCc2c1[nH]c1ccccc21.Cl.
What is the InChIKey of 1-octyl-4,9-dihydro-3H-pyrido[3,4-b]indole;hydrochloride?
The InChIKey is JTFMJMKPDDAEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2.ClH/c1-2-3-4-5-6-7-12-18-19-16(13-14-20-18)15-10-8-9-11-17(15)21-19;/h8-11,21H,2-7,12-14H2,1H3;1H.
What are the key properties of 1-octyl-4,9-dihydro-3H-pyrido[3,4-b]indole;hydrochloride?
1-octyl-4,9-dihydro-3H-pyrido[3,4-b]indole;hydrochloride has a molecular weight of 318.89 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-4,9-dihydro-3H-pyrido[3,4-b]indole;hydrochloride is sourced from PubChem (CID 135755225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).