1-(3-chloropropyl)-3-methyl-3a,4-dihydro-3H-indol-2-one

C12H16ClNO — CID 141426535

IUPAC1-(3-chloropropyl)-3-methyl-3a,4-dihydro-3H-indol-2-one
SMILESCC1C(=O)N(CCCCl)C2=CC=CCC21
InChIInChI=1S/C12H16ClNO/c1-9-10-5-2-3-6-11(10)14(12(9)15)8-4-7-13/h2-3,6,9-10H,4-5,7-8H2,1H3
InChIKeyGYAVVIODHIJHOH-UHFFFAOYSA-N
MW225.72 g/mol
LogP2.55
Rot. Bonds3

About 1-(3-chloropropyl)-3-methyl-3a,4-dihydro-3H-indol-2-one

1-(3-chloropropyl)-3-methyl-3a,4-dihydro-3H-indol-2-one (PubChem CID 141426535) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 1-(3-chloropropyl)-3-methyl-3a,4-dihydro-3H-indol-2-one.

Molecular Properties

Compound Name1-(3-chloropropyl)-3-methyl-3a,4-dihydro-3H-indol-2-one
PubChem CID141426535
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name1-(3-chloropropyl)-3-methyl-3a,4-dihydro-3H-indol-2-one
SMILESCC1C(=O)N(CCCCl)C2=CC=CCC21
InChIInChI=1S/C12H16ClNO/c1-9-10-5-2-3-6-11(10)14(12(9)15)8-4-7-13/h2-3,6,9-10H,4-5,7-8H2,1H3
InChIKeyGYAVVIODHIJHOH-UHFFFAOYSA-N
XLogP2.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 52.55
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-methyl-3a,4-dihydro-3H-indol-2-one?
The IUPAC name of 1-(3-chloropropyl)-3-methyl-3a,4-dihydro-3H-indol-2-one (CID 141426535) is 1-(3-chloropropyl)-3-methyl-3a,4-dihydro-3H-indol-2-one.
What is the SMILES notation for 1-(3-chloropropyl)-3-methyl-3a,4-dihydro-3H-indol-2-one?
The canonical SMILES for 1-(3-chloropropyl)-3-methyl-3a,4-dihydro-3H-indol-2-one is CC1C(=O)N(CCCCl)C2=CC=CCC21.
What is the InChIKey of 1-(3-chloropropyl)-3-methyl-3a,4-dihydro-3H-indol-2-one?
The InChIKey is GYAVVIODHIJHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-9-10-5-2-3-6-11(10)14(12(9)15)8-4-7-13/h2-3,6,9-10H,4-5,7-8H2,1H3.
What are the key properties of 1-(3-chloropropyl)-3-methyl-3a,4-dihydro-3H-indol-2-one?
1-(3-chloropropyl)-3-methyl-3a,4-dihydro-3H-indol-2-one has a molecular weight of 225.72 g/mol, XLogP of 2.55, 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-methyl-3a,4-dihydro-3H-indol-2-one is sourced from PubChem (CID 141426535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).