1-heptyl-6,7-dimethylindole-2,3-dione

C17H23NO2 — CID 61355246

IUPAC1-heptyl-6,7-dimethylindole-2,3-dione
SMILESCCCCCCCN1C(=O)C(=O)c2ccc(C)c(C)c21
InChIInChI=1S/C17H23NO2/c1-4-5-6-7-8-11-18-15-13(3)12(2)9-10-14(15)16(19)17(18)20/h9-10H,4-8,11H2,1-3H3
InChIKeyQYQMBUPRDDYEDJ-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.80
Rot. Bonds6

About 1-heptyl-6,7-dimethylindole-2,3-dione

1-heptyl-6,7-dimethylindole-2,3-dione (PubChem CID 61355246) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-heptyl-6,7-dimethylindole-2,3-dione.

Molecular Properties

Compound Name1-heptyl-6,7-dimethylindole-2,3-dione
PubChem CID61355246
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name1-heptyl-6,7-dimethylindole-2,3-dione
SMILESCCCCCCCN1C(=O)C(=O)c2ccc(C)c(C)c21
InChIInChI=1S/C17H23NO2/c1-4-5-6-7-8-11-18-15-13(3)12(2)9-10-14(15)16(19)17(18)20/h9-10H,4-8,11H2,1-3H3
InChIKeyQYQMBUPRDDYEDJ-UHFFFAOYSA-N
XLogP3.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.80
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 1-heptyl-6,7-dimethylindole-2,3-dione?
The IUPAC name of 1-heptyl-6,7-dimethylindole-2,3-dione (CID 61355246) is 1-heptyl-6,7-dimethylindole-2,3-dione.
What is the SMILES notation for 1-heptyl-6,7-dimethylindole-2,3-dione?
The canonical SMILES for 1-heptyl-6,7-dimethylindole-2,3-dione is CCCCCCCN1C(=O)C(=O)c2ccc(C)c(C)c21.
What is the InChIKey of 1-heptyl-6,7-dimethylindole-2,3-dione?
The InChIKey is QYQMBUPRDDYEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-4-5-6-7-8-11-18-15-13(3)12(2)9-10-14(15)16(19)17(18)20/h9-10H,4-8,11H2,1-3H3.
What are the key properties of 1-heptyl-6,7-dimethylindole-2,3-dione?
1-heptyl-6,7-dimethylindole-2,3-dione has a molecular weight of 273.38 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-6,7-dimethylindole-2,3-dione is sourced from PubChem (CID 61355246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).