2-deuteriocarbonyl-1-methylindole-3-carbaldehyde

C11H9NO2 — CID 12584870

IUPAC2-deuteriocarbonyl-1-methylindole-3-carbaldehyde
SMILES[2H]C(=O)c1c(C=O)c2ccccc2n1C
InChIInChI=1S/C11H9NO2/c1-12-10-5-3-2-4-8(10)9(6-13)11(12)7-14/h2-7H,1H3/i7D
InChIKeyCEXLLMKJWFAILS-WHRKIXHSSA-N
MW188.20 g/mol
LogP1.80
Rot. Bonds2

About 2-deuteriocarbonyl-1-methylindole-3-carbaldehyde

2-deuteriocarbonyl-1-methylindole-3-carbaldehyde (PubChem CID 12584870) has the molecular formula C11H9NO2 and a molecular weight of 188.20 g/mol. Its IUPAC name is 2-deuteriocarbonyl-1-methylindole-3-carbaldehyde.

Molecular Properties

Compound Name2-deuteriocarbonyl-1-methylindole-3-carbaldehyde
PubChem CID12584870
Molecular FormulaC11H9NO2
Molecular Weight188.20 g/mol
Exact Mass188.07
IUPAC Name2-deuteriocarbonyl-1-methylindole-3-carbaldehyde
SMILES[2H]C(=O)c1c(C=O)c2ccccc2n1C
InChIInChI=1S/C11H9NO2/c1-12-10-5-3-2-4-8(10)9(6-13)11(12)7-14/h2-7H,1H3/i7D
InChIKeyCEXLLMKJWFAILS-WHRKIXHSSA-N
XLogP1.80
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-deuteriocarbonyl-1-methylindole-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 2-deuteriocarbonyl-1-methylindole-3-carbaldehyde?
The IUPAC name of 2-deuteriocarbonyl-1-methylindole-3-carbaldehyde (CID 12584870) is 2-deuteriocarbonyl-1-methylindole-3-carbaldehyde.
What is the SMILES notation for 2-deuteriocarbonyl-1-methylindole-3-carbaldehyde?
The canonical SMILES for 2-deuteriocarbonyl-1-methylindole-3-carbaldehyde is [2H]C(=O)c1c(C=O)c2ccccc2n1C.
What is the InChIKey of 2-deuteriocarbonyl-1-methylindole-3-carbaldehyde?
The InChIKey is CEXLLMKJWFAILS-WHRKIXHSSA-N. The full InChI is InChI=1S/C11H9NO2/c1-12-10-5-3-2-4-8(10)9(6-13)11(12)7-14/h2-7H,1H3/i7D.
What are the key properties of 2-deuteriocarbonyl-1-methylindole-3-carbaldehyde?
2-deuteriocarbonyl-1-methylindole-3-carbaldehyde has a molecular weight of 188.20 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuteriocarbonyl-1-methylindole-3-carbaldehyde is sourced from PubChem (CID 12584870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).