1-(3-chloro-2-methylpropyl)-3,3-dimethylindol-2-one

C14H18ClNO — CID 80500181

IUPAC1-(3-chloro-2-methylpropyl)-3,3-dimethylindol-2-one
SMILESCC(CCl)CN1C(=O)C(C)(C)c2ccccc21
InChIInChI=1S/C14H18ClNO/c1-10(8-15)9-16-12-7-5-4-6-11(12)14(2,3)13(16)17/h4-7,10H,8-9H2,1-3H3
InChIKeyCWDMMENDUQMRNQ-UHFFFAOYSA-N
MW251.76 g/mol
LogP3.19
Rot. Bonds3

About 1-(3-chloro-2-methylpropyl)-3,3-dimethylindol-2-one

1-(3-chloro-2-methylpropyl)-3,3-dimethylindol-2-one (PubChem CID 80500181) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is 1-(3-chloro-2-methylpropyl)-3,3-dimethylindol-2-one.

Molecular Properties

Compound Name1-(3-chloro-2-methylpropyl)-3,3-dimethylindol-2-one
PubChem CID80500181
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name1-(3-chloro-2-methylpropyl)-3,3-dimethylindol-2-one
SMILESCC(CCl)CN1C(=O)C(C)(C)c2ccccc21
InChIInChI=1S/C14H18ClNO/c1-10(8-15)9-16-12-7-5-4-6-11(12)14(2,3)13(16)17/h4-7,10H,8-9H2,1-3H3
InChIKeyCWDMMENDUQMRNQ-UHFFFAOYSA-N
XLogP3.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3-chloro-2-methylpropyl)-3,3-dimethylindol-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 1-(3-chloro-2-methylpropyl)-3,3-dimethylindol-2-one?
The IUPAC name of 1-(3-chloro-2-methylpropyl)-3,3-dimethylindol-2-one (CID 80500181) is 1-(3-chloro-2-methylpropyl)-3,3-dimethylindol-2-one.
What is the SMILES notation for 1-(3-chloro-2-methylpropyl)-3,3-dimethylindol-2-one?
The canonical SMILES for 1-(3-chloro-2-methylpropyl)-3,3-dimethylindol-2-one is CC(CCl)CN1C(=O)C(C)(C)c2ccccc21.
What is the InChIKey of 1-(3-chloro-2-methylpropyl)-3,3-dimethylindol-2-one?
The InChIKey is CWDMMENDUQMRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-10(8-15)9-16-12-7-5-4-6-11(12)14(2,3)13(16)17/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 1-(3-chloro-2-methylpropyl)-3,3-dimethylindol-2-one?
1-(3-chloro-2-methylpropyl)-3,3-dimethylindol-2-one has a molecular weight of 251.76 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylpropyl)-3,3-dimethylindol-2-one is sourced from PubChem (CID 80500181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).