1-[(4-chlorocyclohexyl)methyl]-5-methoxypyrrolo[2,3-b]pyridine-2-carbaldehyde

C16H19ClN2O2 — CID 143445358

IUPAC1-[(4-chlorocyclohexyl)methyl]-5-methoxypyrrolo[2,3-b]pyridine-2-carbaldehyde
SMILESCOc1cnc2c(c1)cc(C=O)n2CC1CCC(Cl)CC1
InChIInChI=1S/C16H19ClN2O2/c1-21-15-7-12-6-14(10-20)19(16(12)18-8-15)9-11-2-4-13(17)5-3-11/h6-8,10-11,13H,2-5,9H2,1H3
InChIKeyWSBCEDLHKPIIQF-UHFFFAOYSA-N
MW306.79 g/mol
LogP3.65
Rot. Bonds4

About 1-[(4-chlorocyclohexyl)methyl]-5-methoxypyrrolo[2,3-b]pyridine-2-carbaldehyde

1-[(4-chlorocyclohexyl)methyl]-5-methoxypyrrolo[2,3-b]pyridine-2-carbaldehyde (PubChem CID 143445358) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is 1-[(4-chlorocyclohexyl)methyl]-5-methoxypyrrolo[2,3-b]pyridine-2-carbaldehyde.

Molecular Properties

Compound Name1-[(4-chlorocyclohexyl)methyl]-5-methoxypyrrolo[2,3-b]pyridine-2-carbaldehyde
PubChem CID143445358
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name1-[(4-chlorocyclohexyl)methyl]-5-methoxypyrrolo[2,3-b]pyridine-2-carbaldehyde
SMILESCOc1cnc2c(c1)cc(C=O)n2CC1CCC(Cl)CC1
InChIInChI=1S/C16H19ClN2O2/c1-21-15-7-12-6-14(10-20)19(16(12)18-8-15)9-11-2-4-13(17)5-3-11/h6-8,10-11,13H,2-5,9H2,1H3
InChIKeyWSBCEDLHKPIIQF-UHFFFAOYSA-N
XLogP3.65
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(4-chlorocyclohexyl)methyl]-5-methoxypyrrolo[2,3-b]pyridine-2-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 1-[(4-chlorocyclohexyl)methyl]-5-methoxypyrrolo[2,3-b]pyridine-2-carbaldehyde?
The IUPAC name of 1-[(4-chlorocyclohexyl)methyl]-5-methoxypyrrolo[2,3-b]pyridine-2-carbaldehyde (CID 143445358) is 1-[(4-chlorocyclohexyl)methyl]-5-methoxypyrrolo[2,3-b]pyridine-2-carbaldehyde.
What is the SMILES notation for 1-[(4-chlorocyclohexyl)methyl]-5-methoxypyrrolo[2,3-b]pyridine-2-carbaldehyde?
The canonical SMILES for 1-[(4-chlorocyclohexyl)methyl]-5-methoxypyrrolo[2,3-b]pyridine-2-carbaldehyde is COc1cnc2c(c1)cc(C=O)n2CC1CCC(Cl)CC1.
What is the InChIKey of 1-[(4-chlorocyclohexyl)methyl]-5-methoxypyrrolo[2,3-b]pyridine-2-carbaldehyde?
The InChIKey is WSBCEDLHKPIIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-21-15-7-12-6-14(10-20)19(16(12)18-8-15)9-11-2-4-13(17)5-3-11/h6-8,10-11,13H,2-5,9H2,1H3.
What are the key properties of 1-[(4-chlorocyclohexyl)methyl]-5-methoxypyrrolo[2,3-b]pyridine-2-carbaldehyde?
1-[(4-chlorocyclohexyl)methyl]-5-methoxypyrrolo[2,3-b]pyridine-2-carbaldehyde has a molecular weight of 306.79 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorocyclohexyl)methyl]-5-methoxypyrrolo[2,3-b]pyridine-2-carbaldehyde is sourced from PubChem (CID 143445358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).