1-(1,3-dimethylindol-2-yl)ethanone

C12H13NO — CID 599118

IUPAC1-(1,3-dimethylindol-2-yl)ethanone
SMILESCC(=O)c1c(C)c2ccccc2n1C
InChIInChI=1S/C12H13NO/c1-8-10-6-4-5-7-11(10)13(3)12(8)9(2)14/h4-7H,1-3H3
InChIKeyKMVJHDBDTPGOGY-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.69
Rot. Bonds1

About 1-(1,3-dimethylindol-2-yl)ethanone

1-(1,3-dimethylindol-2-yl)ethanone (PubChem CID 599118) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 1-(1,3-dimethylindol-2-yl)ethanone.

Molecular Properties

Compound Name1-(1,3-dimethylindol-2-yl)ethanone
PubChem CID599118
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name1-(1,3-dimethylindol-2-yl)ethanone
SMILESCC(=O)c1c(C)c2ccccc2n1C
InChIInChI=1S/C12H13NO/c1-8-10-6-4-5-7-11(10)13(3)12(8)9(2)14/h4-7H,1-3H3
InChIKeyKMVJHDBDTPGOGY-UHFFFAOYSA-N
XLogP2.69
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 1-(1,3-dimethylindol-2-yl)ethanone 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-(1,3-dimethylindol-2-yl)ethanone?
The IUPAC name of 1-(1,3-dimethylindol-2-yl)ethanone (CID 599118) is 1-(1,3-dimethylindol-2-yl)ethanone.
What is the SMILES notation for 1-(1,3-dimethylindol-2-yl)ethanone?
The canonical SMILES for 1-(1,3-dimethylindol-2-yl)ethanone is CC(=O)c1c(C)c2ccccc2n1C.
What is the InChIKey of 1-(1,3-dimethylindol-2-yl)ethanone?
The InChIKey is KMVJHDBDTPGOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-8-10-6-4-5-7-11(10)13(3)12(8)9(2)14/h4-7H,1-3H3.
What are the key properties of 1-(1,3-dimethylindol-2-yl)ethanone?
1-(1,3-dimethylindol-2-yl)ethanone has a molecular weight of 187.24 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethylindol-2-yl)ethanone is sourced from PubChem (CID 599118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).