2-(1,3,3-trimethylindol-2-ylidene)acetaldehyde

C13H15NO — CID 6789

IUPAC2-(1,3,3-trimethylindol-2-ylidene)acetaldehyde
SMILESCN1C(=CC=O)C(C)(C)c2ccccc21
InChIInChI=1S/C13H15NO/c1-13(2)10-6-4-5-7-11(10)14(3)12(13)8-9-15/h4-9H,1-3H3
InChIKeyGCECACVNILMTRD-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.50
Rot. Bonds1

About 2-(1,3,3-trimethylindol-2-ylidene)acetaldehyde

2-(1,3,3-trimethylindol-2-ylidene)acetaldehyde (PubChem CID 6789) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 2-(1,3,3-trimethylindol-2-ylidene)acetaldehyde.

Molecular Properties

Compound Name2-(1,3,3-trimethylindol-2-ylidene)acetaldehyde
PubChem CID6789
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name2-(1,3,3-trimethylindol-2-ylidene)acetaldehyde
SMILESCN1C(=CC=O)C(C)(C)c2ccccc21
InChIInChI=1S/C13H15NO/c1-13(2)10-6-4-5-7-11(10)14(3)12(13)8-9-15/h4-9H,1-3H3
InChIKeyGCECACVNILMTRD-UHFFFAOYSA-N
XLogP2.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(1,3,3-trimethylindol-2-ylidene)acetaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

2-(Formylmethylene)-1,3,3-trimethylindoline
CID 1712851
1-(2,3-Dihydro-1H-indol-1-yl)ethan-1-one
CID 27673
1,3,3-Trimethyl-2-methyleneindoline
CID 8351
(2E)-1-cyclopropyl-2-(1,3,3-trimethylindol-2-ylidene)ethanone
CID 2330527
ethyl (2E)-2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 2309433
N-Formylindoline
CID 576501
Spiro(cyclopentane-1,3'-indoline), 1'-acetyl-
CID 3039209
1-(3,3,5-Trimethylindolin-1-yl)ethan-1-one
CID 18684894
2-Cyano-4-(1,3,3-trimethyl-1,3-dihydro-indol-2-ylidene)-but-2-enoic acid amide
CID 5756548
1-(2,3,3-Trimethylindolin-1-yl)ethanone
CID 90643765
1,2,3,3-Tetramethylindoline
CID 594839
1-Ethyl-3,3-dimethyl-2-methylidene-2,3-dihydro-1H-indole
CID 12524872

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,3-trimethylindol-2-ylidene)acetaldehyde?
The IUPAC name of 2-(1,3,3-trimethylindol-2-ylidene)acetaldehyde (CID 6789) is 2-(1,3,3-trimethylindol-2-ylidene)acetaldehyde.
What is the SMILES notation for 2-(1,3,3-trimethylindol-2-ylidene)acetaldehyde?
The canonical SMILES for 2-(1,3,3-trimethylindol-2-ylidene)acetaldehyde is CN1C(=CC=O)C(C)(C)c2ccccc21.
What is the InChIKey of 2-(1,3,3-trimethylindol-2-ylidene)acetaldehyde?
The InChIKey is GCECACVNILMTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-13(2)10-6-4-5-7-11(10)14(3)12(13)8-9-15/h4-9H,1-3H3.
What are the key properties of 2-(1,3,3-trimethylindol-2-ylidene)acetaldehyde?
2-(1,3,3-trimethylindol-2-ylidene)acetaldehyde has a molecular weight of 201.27 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,3-trimethylindol-2-ylidene)acetaldehyde is sourced from PubChem (CID 6789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).