2-methyl-1-[[(2S)-oxiran-2-yl]methyl]indole-3-carbaldehyde

C13H13NO2 — CID 51674653

IUPAC2-methyl-1-[[(2S)-oxiran-2-yl]methyl]indole-3-carbaldehyde
SMILESCc1c(C=O)c2ccccc2n1C[C@H]1CO1
InChIInChI=1S/C13H13NO2/c1-9-12(7-15)11-4-2-3-5-13(11)14(9)6-10-8-16-10/h2-5,7,10H,6,8H2,1H3/t10-/m0/s1
InChIKeyODKRYFQSRACIJN-JTQLQIEISA-N
MW215.25 g/mol
LogP2.16
Rot. Bonds3

About 2-methyl-1-[[(2S)-oxiran-2-yl]methyl]indole-3-carbaldehyde

2-methyl-1-[[(2S)-oxiran-2-yl]methyl]indole-3-carbaldehyde (PubChem CID 51674653) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 2-methyl-1-[[(2S)-oxiran-2-yl]methyl]indole-3-carbaldehyde.

Molecular Properties

Compound Name2-methyl-1-[[(2S)-oxiran-2-yl]methyl]indole-3-carbaldehyde
PubChem CID51674653
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name2-methyl-1-[[(2S)-oxiran-2-yl]methyl]indole-3-carbaldehyde
SMILESCc1c(C=O)c2ccccc2n1C[C@H]1CO1
InChIInChI=1S/C13H13NO2/c1-9-12(7-15)11-4-2-3-5-13(11)14(9)6-10-8-16-10/h2-5,7,10H,6,8H2,1H3/t10-/m0/s1
InChIKeyODKRYFQSRACIJN-JTQLQIEISA-N
XLogP2.16
TPSA34.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-1-[[(2S)-oxiran-2-yl]methyl]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 2-methyl-1-[[(2S)-oxiran-2-yl]methyl]indole-3-carbaldehyde?
The IUPAC name of 2-methyl-1-[[(2S)-oxiran-2-yl]methyl]indole-3-carbaldehyde (CID 51674653) is 2-methyl-1-[[(2S)-oxiran-2-yl]methyl]indole-3-carbaldehyde.
What is the SMILES notation for 2-methyl-1-[[(2S)-oxiran-2-yl]methyl]indole-3-carbaldehyde?
The canonical SMILES for 2-methyl-1-[[(2S)-oxiran-2-yl]methyl]indole-3-carbaldehyde is Cc1c(C=O)c2ccccc2n1C[C@H]1CO1.
What is the InChIKey of 2-methyl-1-[[(2S)-oxiran-2-yl]methyl]indole-3-carbaldehyde?
The InChIKey is ODKRYFQSRACIJN-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13NO2/c1-9-12(7-15)11-4-2-3-5-13(11)14(9)6-10-8-16-10/h2-5,7,10H,6,8H2,1H3/t10-/m0/s1.
What are the key properties of 2-methyl-1-[[(2S)-oxiran-2-yl]methyl]indole-3-carbaldehyde?
2-methyl-1-[[(2S)-oxiran-2-yl]methyl]indole-3-carbaldehyde has a molecular weight of 215.25 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[(2S)-oxiran-2-yl]methyl]indole-3-carbaldehyde is sourced from PubChem (CID 51674653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).