1-(3-chloropropyl)-6,7-dimethylindole-2,3-dione

C13H14ClNO2 — CID 20502556

IUPAC1-(3-chloropropyl)-6,7-dimethylindole-2,3-dione
SMILESCc1ccc2c(c1C)N(CCCCl)C(=O)C2=O
InChIInChI=1S/C13H14ClNO2/c1-8-4-5-10-11(9(8)2)15(7-3-6-14)13(17)12(10)16/h4-5H,3,6-7H2,1-2H3
InChIKeyYACYWJXMGPRFBI-UHFFFAOYSA-N
MW251.71 g/mol
LogP2.46
Rot. Bonds3

About 1-(3-chloropropyl)-6,7-dimethylindole-2,3-dione

1-(3-chloropropyl)-6,7-dimethylindole-2,3-dione (PubChem CID 20502556) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 1-(3-chloropropyl)-6,7-dimethylindole-2,3-dione.

Molecular Properties

Compound Name1-(3-chloropropyl)-6,7-dimethylindole-2,3-dione
PubChem CID20502556
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name1-(3-chloropropyl)-6,7-dimethylindole-2,3-dione
SMILESCc1ccc2c(c1C)N(CCCCl)C(=O)C2=O
InChIInChI=1S/C13H14ClNO2/c1-8-4-5-10-11(9(8)2)15(7-3-6-14)13(17)12(10)16/h4-5H,3,6-7H2,1-2H3
InChIKeyYACYWJXMGPRFBI-UHFFFAOYSA-N
XLogP2.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)-6,7-dimethylindole-2,3-dione?
The IUPAC name of 1-(3-chloropropyl)-6,7-dimethylindole-2,3-dione (CID 20502556) is 1-(3-chloropropyl)-6,7-dimethylindole-2,3-dione.
What is the SMILES notation for 1-(3-chloropropyl)-6,7-dimethylindole-2,3-dione?
The canonical SMILES for 1-(3-chloropropyl)-6,7-dimethylindole-2,3-dione is Cc1ccc2c(c1C)N(CCCCl)C(=O)C2=O.
What is the InChIKey of 1-(3-chloropropyl)-6,7-dimethylindole-2,3-dione?
The InChIKey is YACYWJXMGPRFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-8-4-5-10-11(9(8)2)15(7-3-6-14)13(17)12(10)16/h4-5H,3,6-7H2,1-2H3.
What are the key properties of 1-(3-chloropropyl)-6,7-dimethylindole-2,3-dione?
1-(3-chloropropyl)-6,7-dimethylindole-2,3-dione has a molecular weight of 251.71 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-6,7-dimethylindole-2,3-dione is sourced from PubChem (CID 20502556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).