1-(3-chloropropyl)-3-fluoro-3-methyl-3a,4-dihydroindol-2-one

C12H15ClFNO — CID 141426534

IUPAC1-(3-chloropropyl)-3-fluoro-3-methyl-3a,4-dihydroindol-2-one
SMILESCC1(F)C(=O)N(CCCCl)C2=CC=CCC21
InChIInChI=1S/C12H15ClFNO/c1-12(14)9-5-2-3-6-10(9)15(11(12)16)8-4-7-13/h2-3,6,9H,4-5,7-8H2,1H3
InChIKeyMVJVYPJHYRNCTA-UHFFFAOYSA-N
MW243.71 g/mol
LogP2.65
Rot. Bonds3

About 1-(3-chloropropyl)-3-fluoro-3-methyl-3a,4-dihydroindol-2-one

1-(3-chloropropyl)-3-fluoro-3-methyl-3a,4-dihydroindol-2-one (PubChem CID 141426534) has the molecular formula C12H15ClFNO and a molecular weight of 243.71 g/mol. Its IUPAC name is 1-(3-chloropropyl)-3-fluoro-3-methyl-3a,4-dihydroindol-2-one.

Molecular Properties

Compound Name1-(3-chloropropyl)-3-fluoro-3-methyl-3a,4-dihydroindol-2-one
PubChem CID141426534
Molecular FormulaC12H15ClFNO
Molecular Weight243.71 g/mol
Exact Mass243.08
IUPAC Name1-(3-chloropropyl)-3-fluoro-3-methyl-3a,4-dihydroindol-2-one
SMILESCC1(F)C(=O)N(CCCCl)C2=CC=CCC21
InChIInChI=1S/C12H15ClFNO/c1-12(14)9-5-2-3-6-10(9)15(11(12)16)8-4-7-13/h2-3,6,9H,4-5,7-8H2,1H3
InChIKeyMVJVYPJHYRNCTA-UHFFFAOYSA-N
XLogP2.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.71
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)-3-fluoro-3-methyl-3a,4-dihydroindol-2-one?
The IUPAC name of 1-(3-chloropropyl)-3-fluoro-3-methyl-3a,4-dihydroindol-2-one (CID 141426534) is 1-(3-chloropropyl)-3-fluoro-3-methyl-3a,4-dihydroindol-2-one.
What is the SMILES notation for 1-(3-chloropropyl)-3-fluoro-3-methyl-3a,4-dihydroindol-2-one?
The canonical SMILES for 1-(3-chloropropyl)-3-fluoro-3-methyl-3a,4-dihydroindol-2-one is CC1(F)C(=O)N(CCCCl)C2=CC=CCC21.
What is the InChIKey of 1-(3-chloropropyl)-3-fluoro-3-methyl-3a,4-dihydroindol-2-one?
The InChIKey is MVJVYPJHYRNCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO/c1-12(14)9-5-2-3-6-10(9)15(11(12)16)8-4-7-13/h2-3,6,9H,4-5,7-8H2,1H3.
What are the key properties of 1-(3-chloropropyl)-3-fluoro-3-methyl-3a,4-dihydroindol-2-one?
1-(3-chloropropyl)-3-fluoro-3-methyl-3a,4-dihydroindol-2-one has a molecular weight of 243.71 g/mol, XLogP of 2.65, 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-methyl-3a,4-dihydroindol-2-one is sourced from PubChem (CID 141426534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).