9-hexylpyrido[3,4-b]indole-1-carbaldehyde

C18H20N2O — CID 141373632

IUPAC9-hexylpyrido[3,4-b]indole-1-carbaldehyde
SMILESCCCCCCn1c2ccccc2c2ccnc(C=O)c21
InChIInChI=1S/C18H20N2O/c1-2-3-4-7-12-20-17-9-6-5-8-14(17)15-10-11-19-16(13-21)18(15)20/h5-6,8-11,13H,2-4,7,12H2,1H3
InChIKeyMAHGJOLQKFZSFH-UHFFFAOYSA-N
MW280.37 g/mol
LogP4.58
Rot. Bonds6

About 9-hexylpyrido[3,4-b]indole-1-carbaldehyde

9-hexylpyrido[3,4-b]indole-1-carbaldehyde (PubChem CID 141373632) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 9-hexylpyrido[3,4-b]indole-1-carbaldehyde.

Molecular Properties

Compound Name9-hexylpyrido[3,4-b]indole-1-carbaldehyde
PubChem CID141373632
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name9-hexylpyrido[3,4-b]indole-1-carbaldehyde
SMILESCCCCCCn1c2ccccc2c2ccnc(C=O)c21
InChIInChI=1S/C18H20N2O/c1-2-3-4-7-12-20-17-9-6-5-8-14(17)15-10-11-19-16(13-21)18(15)20/h5-6,8-11,13H,2-4,7,12H2,1H3
InChIKeyMAHGJOLQKFZSFH-UHFFFAOYSA-N
XLogP4.58
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-ethylpyrido[3,4-b]indole-1-carbaldehyde
CID 141373637
N,N'-bis[(9-octylpyrido[3,4-b]indol-1-yl)methyl]butane-1,4-diamine;hydrochloride
CID 134130590
1-methyl-9-[8-(1-methylpyrido[3,4-b]indol-9-yl)octyl]pyrido[3,4-b]indole
CID 71539374
3,11,19-trioctyl-3,11,19-triazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 132584282
9-hexadecylcarbazole
CID 4166588
9-docosylcarbazole
CID 10528568
benzene;9-octylcarbazole
CID 175067369
9-butyl-N-methylpyrido[3,4-b]indol-1-amine
CID 151947082
9-octylcarbazol-1-ol
CID 160567195
1-bromo-9-heptadecylcarbazole
CID 174836685
1-ethenyl-9-heptylcarbazole
CID 162355776
9-octylcarbazole-2-carbaldehyde
CID 71623415

Frequently Asked Questions

What is the IUPAC name of 9-hexylpyrido[3,4-b]indole-1-carbaldehyde?
The IUPAC name of 9-hexylpyrido[3,4-b]indole-1-carbaldehyde (CID 141373632) is 9-hexylpyrido[3,4-b]indole-1-carbaldehyde.
What is the SMILES notation for 9-hexylpyrido[3,4-b]indole-1-carbaldehyde?
The canonical SMILES for 9-hexylpyrido[3,4-b]indole-1-carbaldehyde is CCCCCCn1c2ccccc2c2ccnc(C=O)c21.
What is the InChIKey of 9-hexylpyrido[3,4-b]indole-1-carbaldehyde?
The InChIKey is MAHGJOLQKFZSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-2-3-4-7-12-20-17-9-6-5-8-14(17)15-10-11-19-16(13-21)18(15)20/h5-6,8-11,13H,2-4,7,12H2,1H3.
What are the key properties of 9-hexylpyrido[3,4-b]indole-1-carbaldehyde?
9-hexylpyrido[3,4-b]indole-1-carbaldehyde has a molecular weight of 280.37 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hexylpyrido[3,4-b]indole-1-carbaldehyde is sourced from PubChem (CID 141373632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).