9-butyl-1-propan-2-ylpyrido[3,4-b]indole-3-carbaldehyde

C19H22N2O — CID 141373781

IUPAC9-butyl-1-propan-2-ylpyrido[3,4-b]indole-3-carbaldehyde
SMILESCCCCn1c2ccccc2c2cc(C=O)nc(C(C)C)c21
InChIInChI=1S/C19H22N2O/c1-4-5-10-21-17-9-7-6-8-15(17)16-11-14(12-22)20-18(13(2)3)19(16)21/h6-9,11-13H,4-5,10H2,1-3H3
InChIKeyCREPXAATKOJWEP-UHFFFAOYSA-N
MW294.40 g/mol
LogP4.93
Rot. Bonds5

About 9-butyl-1-propan-2-ylpyrido[3,4-b]indole-3-carbaldehyde

9-butyl-1-propan-2-ylpyrido[3,4-b]indole-3-carbaldehyde (PubChem CID 141373781) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is 9-butyl-1-propan-2-ylpyrido[3,4-b]indole-3-carbaldehyde.

Molecular Properties

Compound Name9-butyl-1-propan-2-ylpyrido[3,4-b]indole-3-carbaldehyde
PubChem CID141373781
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name9-butyl-1-propan-2-ylpyrido[3,4-b]indole-3-carbaldehyde
SMILESCCCCn1c2ccccc2c2cc(C=O)nc(C(C)C)c21
InChIInChI=1S/C19H22N2O/c1-4-5-10-21-17-9-7-6-8-15(17)16-11-14(12-22)20-18(13(2)3)19(16)21/h6-9,11-13H,4-5,10H2,1-3H3
InChIKeyCREPXAATKOJWEP-UHFFFAOYSA-N
XLogP4.93
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-butyl-1-propan-2-ylpyrido[3,4-b]indole-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-butyl-1-propan-2-ylpyrido[3,4-b]indole-3-carbaldehyde?
The IUPAC name of 9-butyl-1-propan-2-ylpyrido[3,4-b]indole-3-carbaldehyde (CID 141373781) is 9-butyl-1-propan-2-ylpyrido[3,4-b]indole-3-carbaldehyde.
What is the SMILES notation for 9-butyl-1-propan-2-ylpyrido[3,4-b]indole-3-carbaldehyde?
The canonical SMILES for 9-butyl-1-propan-2-ylpyrido[3,4-b]indole-3-carbaldehyde is CCCCn1c2ccccc2c2cc(C=O)nc(C(C)C)c21.
What is the InChIKey of 9-butyl-1-propan-2-ylpyrido[3,4-b]indole-3-carbaldehyde?
The InChIKey is CREPXAATKOJWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O/c1-4-5-10-21-17-9-7-6-8-15(17)16-11-14(12-22)20-18(13(2)3)19(16)21/h6-9,11-13H,4-5,10H2,1-3H3.
What are the key properties of 9-butyl-1-propan-2-ylpyrido[3,4-b]indole-3-carbaldehyde?
9-butyl-1-propan-2-ylpyrido[3,4-b]indole-3-carbaldehyde has a molecular weight of 294.40 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-1-propan-2-ylpyrido[3,4-b]indole-3-carbaldehyde is sourced from PubChem (CID 141373781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).