5,7-dimethyl-1-pentyl-7,7a-dihydroindole-2,3-dione

C15H21NO2 — CID 69164901

IUPAC5,7-dimethyl-1-pentyl-7,7a-dihydroindole-2,3-dione
SMILESCCCCCN1C(=O)C(=O)C2=CC(C)=CC(C)C21
InChIInChI=1S/C15H21NO2/c1-4-5-6-7-16-13-11(3)8-10(2)9-12(13)14(17)15(16)18/h8-9,11,13H,4-7H2,1-3H3
InChIKeyKBVJZRHIOMDFJZ-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.48
Rot. Bonds4

About 5,7-dimethyl-1-pentyl-7,7a-dihydroindole-2,3-dione

5,7-dimethyl-1-pentyl-7,7a-dihydroindole-2,3-dione (PubChem CID 69164901) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 5,7-dimethyl-1-pentyl-7,7a-dihydroindole-2,3-dione.

Molecular Properties

Compound Name5,7-dimethyl-1-pentyl-7,7a-dihydroindole-2,3-dione
PubChem CID69164901
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name5,7-dimethyl-1-pentyl-7,7a-dihydroindole-2,3-dione
SMILESCCCCCN1C(=O)C(=O)C2=CC(C)=CC(C)C21
InChIInChI=1S/C15H21NO2/c1-4-5-6-7-16-13-11(3)8-10(2)9-12(13)14(17)15(16)18/h8-9,11,13H,4-7H2,1-3H3
InChIKeyKBVJZRHIOMDFJZ-UHFFFAOYSA-N
XLogP2.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-1-pentyl-7,7a-dihydroindole-2,3-dione?
The IUPAC name of 5,7-dimethyl-1-pentyl-7,7a-dihydroindole-2,3-dione (CID 69164901) is 5,7-dimethyl-1-pentyl-7,7a-dihydroindole-2,3-dione.
What is the SMILES notation for 5,7-dimethyl-1-pentyl-7,7a-dihydroindole-2,3-dione?
The canonical SMILES for 5,7-dimethyl-1-pentyl-7,7a-dihydroindole-2,3-dione is CCCCCN1C(=O)C(=O)C2=CC(C)=CC(C)C21.
What is the InChIKey of 5,7-dimethyl-1-pentyl-7,7a-dihydroindole-2,3-dione?
The InChIKey is KBVJZRHIOMDFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-4-5-6-7-16-13-11(3)8-10(2)9-12(13)14(17)15(16)18/h8-9,11,13H,4-7H2,1-3H3.
What are the key properties of 5,7-dimethyl-1-pentyl-7,7a-dihydroindole-2,3-dione?
5,7-dimethyl-1-pentyl-7,7a-dihydroindole-2,3-dione has a molecular weight of 247.34 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-1-pentyl-7,7a-dihydroindole-2,3-dione is sourced from PubChem (CID 69164901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).