5-(1-chloroethyl)-1-methyl-3H-indol-2-one

C11H12ClNO — CID 61084186

IUPAC5-(1-chloroethyl)-1-methyl-3H-indol-2-one
SMILESCC(Cl)c1ccc2c(c1)CC(=O)N2C
InChIInChI=1S/C11H12ClNO/c1-7(12)8-3-4-10-9(5-8)6-11(14)13(10)2/h3-5,7H,6H2,1-2H3
InChIKeyYHRTYBXFSOGPJL-UHFFFAOYSA-N
MW209.68 g/mol
LogP2.51
Rot. Bonds1

About 5-(1-chloroethyl)-1-methyl-3H-indol-2-one

5-(1-chloroethyl)-1-methyl-3H-indol-2-one (PubChem CID 61084186) has the molecular formula C11H12ClNO and a molecular weight of 209.68 g/mol. Its IUPAC name is 5-(1-chloroethyl)-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name5-(1-chloroethyl)-1-methyl-3H-indol-2-one
PubChem CID61084186
Molecular FormulaC11H12ClNO
Molecular Weight209.68 g/mol
Exact Mass209.06
IUPAC Name5-(1-chloroethyl)-1-methyl-3H-indol-2-one
SMILESCC(Cl)c1ccc2c(c1)CC(=O)N2C
InChIInChI=1S/C11H12ClNO/c1-7(12)8-3-4-10-9(5-8)6-11(14)13(10)2/h3-5,7H,6H2,1-2H3
InChIKeyYHRTYBXFSOGPJL-UHFFFAOYSA-N
XLogP2.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-(1-chloroethyl)-1-methyl-3H-indol-2-one 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 5-(1-chloroethyl)-1-methyl-3H-indol-2-one?
The IUPAC name of 5-(1-chloroethyl)-1-methyl-3H-indol-2-one (CID 61084186) is 5-(1-chloroethyl)-1-methyl-3H-indol-2-one.
What is the SMILES notation for 5-(1-chloroethyl)-1-methyl-3H-indol-2-one?
The canonical SMILES for 5-(1-chloroethyl)-1-methyl-3H-indol-2-one is CC(Cl)c1ccc2c(c1)CC(=O)N2C.
What is the InChIKey of 5-(1-chloroethyl)-1-methyl-3H-indol-2-one?
The InChIKey is YHRTYBXFSOGPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO/c1-7(12)8-3-4-10-9(5-8)6-11(14)13(10)2/h3-5,7H,6H2,1-2H3.
What are the key properties of 5-(1-chloroethyl)-1-methyl-3H-indol-2-one?
5-(1-chloroethyl)-1-methyl-3H-indol-2-one has a molecular weight of 209.68 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-1-methyl-3H-indol-2-one is sourced from PubChem (CID 61084186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).