6,7-dimethyl-1-(4-methylpentyl)indole-2,3-dione

C16H21NO2 — CID 83158333

IUPAC6,7-dimethyl-1-(4-methylpentyl)indole-2,3-dione
SMILESCc1ccc2c(c1C)N(CCCC(C)C)C(=O)C2=O
InChIInChI=1S/C16H21NO2/c1-10(2)6-5-9-17-14-12(4)11(3)7-8-13(14)15(18)16(17)19/h7-8,10H,5-6,9H2,1-4H3
InChIKeyKCXCHKZHFJABBM-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.27
Rot. Bonds4

About 6,7-dimethyl-1-(4-methylpentyl)indole-2,3-dione

6,7-dimethyl-1-(4-methylpentyl)indole-2,3-dione (PubChem CID 83158333) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 6,7-dimethyl-1-(4-methylpentyl)indole-2,3-dione.

Molecular Properties

Compound Name6,7-dimethyl-1-(4-methylpentyl)indole-2,3-dione
PubChem CID83158333
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name6,7-dimethyl-1-(4-methylpentyl)indole-2,3-dione
SMILESCc1ccc2c(c1C)N(CCCC(C)C)C(=O)C2=O
InChIInChI=1S/C16H21NO2/c1-10(2)6-5-9-17-14-12(4)11(3)7-8-13(14)15(18)16(17)19/h7-8,10H,5-6,9H2,1-4H3
InChIKeyKCXCHKZHFJABBM-UHFFFAOYSA-N
XLogP3.27
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-1-(4-methylpentyl)indole-2,3-dione?
The IUPAC name of 6,7-dimethyl-1-(4-methylpentyl)indole-2,3-dione (CID 83158333) is 6,7-dimethyl-1-(4-methylpentyl)indole-2,3-dione.
What is the SMILES notation for 6,7-dimethyl-1-(4-methylpentyl)indole-2,3-dione?
The canonical SMILES for 6,7-dimethyl-1-(4-methylpentyl)indole-2,3-dione is Cc1ccc2c(c1C)N(CCCC(C)C)C(=O)C2=O.
What is the InChIKey of 6,7-dimethyl-1-(4-methylpentyl)indole-2,3-dione?
The InChIKey is KCXCHKZHFJABBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-10(2)6-5-9-17-14-12(4)11(3)7-8-13(14)15(18)16(17)19/h7-8,10H,5-6,9H2,1-4H3.
What are the key properties of 6,7-dimethyl-1-(4-methylpentyl)indole-2,3-dione?
6,7-dimethyl-1-(4-methylpentyl)indole-2,3-dione has a molecular weight of 259.35 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-1-(4-methylpentyl)indole-2,3-dione is sourced from PubChem (CID 83158333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).