2,5-diethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carbaldehyde

C16H20N2O — CID 172623322

IUPAC2,5-diethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carbaldehyde
SMILESCCN1CCc2c(c3cc(C=O)ccc3n2CC)C1
InChIInChI=1S/C16H20N2O/c1-3-17-8-7-16-14(10-17)13-9-12(11-19)5-6-15(13)18(16)4-2/h5-6,9,11H,3-4,7-8,10H2,1-2H3
InChIKeyFOQVWZBBNNJZKC-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.85
Rot. Bonds3

About 2,5-diethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carbaldehyde

2,5-diethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carbaldehyde (PubChem CID 172623322) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 2,5-diethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carbaldehyde.

Molecular Properties

Compound Name2,5-diethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carbaldehyde
PubChem CID172623322
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name2,5-diethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carbaldehyde
SMILESCCN1CCc2c(c3cc(C=O)ccc3n2CC)C1
InChIInChI=1S/C16H20N2O/c1-3-17-8-7-16-14(10-17)13-9-12(11-19)5-6-15(13)18(16)4-2/h5-6,9,11H,3-4,7-8,10H2,1-2H3
InChIKeyFOQVWZBBNNJZKC-UHFFFAOYSA-N
XLogP2.85
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-diethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carbaldehyde?
The IUPAC name of 2,5-diethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carbaldehyde (CID 172623322) is 2,5-diethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carbaldehyde.
What is the SMILES notation for 2,5-diethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carbaldehyde?
The canonical SMILES for 2,5-diethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carbaldehyde is CCN1CCc2c(c3cc(C=O)ccc3n2CC)C1.
What is the InChIKey of 2,5-diethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carbaldehyde?
The InChIKey is FOQVWZBBNNJZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-3-17-8-7-16-14(10-17)13-9-12(11-19)5-6-15(13)18(16)4-2/h5-6,9,11H,3-4,7-8,10H2,1-2H3.
What are the key properties of 2,5-diethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carbaldehyde?
2,5-diethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carbaldehyde has a molecular weight of 256.35 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carbaldehyde is sourced from PubChem (CID 172623322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).