1-(3-chloropropyl)-3-fluoro-3-methylindol-2-one

C12H13ClFNO — CID 66652531

IUPAC1-(3-chloropropyl)-3-fluoro-3-methylindol-2-one
SMILESCC1(F)C(=O)N(CCCCl)c2ccccc21
InChIInChI=1S/C12H13ClFNO/c1-12(14)9-5-2-3-6-10(9)15(11(12)16)8-4-7-13/h2-3,5-6H,4,7-8H2,1H3
InChIKeyQXHSJOPLBLUXOO-UHFFFAOYSA-N
MW241.69 g/mol
LogP2.85
Rot. Bonds3

About 1-(3-chloropropyl)-3-fluoro-3-methylindol-2-one

1-(3-chloropropyl)-3-fluoro-3-methylindol-2-one (PubChem CID 66652531) has the molecular formula C12H13ClFNO and a molecular weight of 241.69 g/mol. Its IUPAC name is 1-(3-chloropropyl)-3-fluoro-3-methylindol-2-one.

Molecular Properties

Compound Name1-(3-chloropropyl)-3-fluoro-3-methylindol-2-one
PubChem CID66652531
Molecular FormulaC12H13ClFNO
Molecular Weight241.69 g/mol
Exact Mass241.07
IUPAC Name1-(3-chloropropyl)-3-fluoro-3-methylindol-2-one
SMILESCC1(F)C(=O)N(CCCCl)c2ccccc21
InChIInChI=1S/C12H13ClFNO/c1-12(14)9-5-2-3-6-10(9)15(11(12)16)8-4-7-13/h2-3,5-6H,4,7-8H2,1H3
InChIKeyQXHSJOPLBLUXOO-UHFFFAOYSA-N
XLogP2.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.69
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3-chloropropyl)-3-fluoro-3-methylindol-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

Related Compounds

1-(3-bromopropyl)-3,3-dimethylindol-2-one
CID 15881759
1-(5-bromopentyl)-3,3-dimethylindol-2-one
CID 80500399
1-(3-methoxypropyl)-3,3-dimethylindol-2-one
CID 66707162
1-but-3-ynyl-3,3-dimethylindol-2-one
CID 80500280
3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one;ethane
CID 157034638
1-(3-chloro-2-methylpropyl)-3,3-dimethylindol-2-one
CID 80500181
1-(5-bromo-3-methylpentyl)-3,3-dimethylindol-2-one
CID 80500132
1-butyl-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 18888241
1-[4-[3,3-bis(4-hydroxyphenyl)-2-oxoindol-1-yl]butyl]-3,3-bis(4-hydroxyphenyl)indol-2-one
CID 169008050
(1R,3R,3aR,6aS)-5-(4-chlorophenyl)-1'-(3-chloropropyl)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 51538211
(1E,3E)-1,3-bis(1-butyl-3,3-dimethylindol-2-ylidene)inden-2-one
CID 59869602
1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 18889643

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)-3-fluoro-3-methylindol-2-one?
The IUPAC name of 1-(3-chloropropyl)-3-fluoro-3-methylindol-2-one (CID 66652531) is 1-(3-chloropropyl)-3-fluoro-3-methylindol-2-one.
What is the SMILES notation for 1-(3-chloropropyl)-3-fluoro-3-methylindol-2-one?
The canonical SMILES for 1-(3-chloropropyl)-3-fluoro-3-methylindol-2-one is CC1(F)C(=O)N(CCCCl)c2ccccc21.
What is the InChIKey of 1-(3-chloropropyl)-3-fluoro-3-methylindol-2-one?
The InChIKey is QXHSJOPLBLUXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO/c1-12(14)9-5-2-3-6-10(9)15(11(12)16)8-4-7-13/h2-3,5-6H,4,7-8H2,1H3.
What are the key properties of 1-(3-chloropropyl)-3-fluoro-3-methylindol-2-one?
1-(3-chloropropyl)-3-fluoro-3-methylindol-2-one has a molecular weight of 241.69 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-3-fluoro-3-methylindol-2-one is sourced from PubChem (CID 66652531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).