2-tert-butyl-1H-indole-3-carbaldehyde

C13H15NO — CID 2760965

IUPAC2-tert-butyl-1H-indole-3-carbaldehyde
SMILESCC(C)(C)c1[nH]c2ccccc2c1C=O
InChIInChI=1S/C13H15NO/c1-13(2,3)12-10(8-15)9-6-4-5-7-11(9)14-12/h4-8,14H,1-3H3
InChIKeyHKBWAYDAIZSXQS-UHFFFAOYSA-N
MW201.27 g/mol
LogP3.28
Rot. Bonds1

About 2-tert-butyl-1H-indole-3-carbaldehyde

2-tert-butyl-1H-indole-3-carbaldehyde (PubChem CID 2760965) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 2-tert-butyl-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name2-tert-butyl-1H-indole-3-carbaldehyde
PubChem CID2760965
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name2-tert-butyl-1H-indole-3-carbaldehyde
SMILESCC(C)(C)c1[nH]c2ccccc2c1C=O
InChIInChI=1S/C13H15NO/c1-13(2,3)12-10(8-15)9-6-4-5-7-11(9)14-12/h4-8,14H,1-3H3
InChIKeyHKBWAYDAIZSXQS-UHFFFAOYSA-N
XLogP3.28
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-1H-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-tert-butyl-1H-indole-3-carbaldehyde?
The IUPAC name of 2-tert-butyl-1H-indole-3-carbaldehyde (CID 2760965) is 2-tert-butyl-1H-indole-3-carbaldehyde.
What is the SMILES notation for 2-tert-butyl-1H-indole-3-carbaldehyde?
The canonical SMILES for 2-tert-butyl-1H-indole-3-carbaldehyde is CC(C)(C)c1[nH]c2ccccc2c1C=O.
What is the InChIKey of 2-tert-butyl-1H-indole-3-carbaldehyde?
The InChIKey is HKBWAYDAIZSXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-13(2,3)12-10(8-15)9-6-4-5-7-11(9)14-12/h4-8,14H,1-3H3.
What are the key properties of 2-tert-butyl-1H-indole-3-carbaldehyde?
2-tert-butyl-1H-indole-3-carbaldehyde has a molecular weight of 201.27 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1H-indole-3-carbaldehyde is sourced from PubChem (CID 2760965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).