3-tert-butyl-1,2-dimethylindole-4,7-dione

C14H17NO2 — CID 20607165

IUPAC3-tert-butyl-1,2-dimethylindole-4,7-dione
SMILESCc1c(C(C)(C)C)c2c(n1C)C(=O)C=CC2=O
InChIInChI=1S/C14H17NO2/c1-8-12(14(2,3)4)11-9(16)6-7-10(17)13(11)15(8)5/h6-7H,1-5H3
InChIKeyRKGZCCHIKNJFPL-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.57
Rot. Bonds

About 3-tert-butyl-1,2-dimethylindole-4,7-dione

3-tert-butyl-1,2-dimethylindole-4,7-dione (PubChem CID 20607165) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 3-tert-butyl-1,2-dimethylindole-4,7-dione.

Molecular Properties

Compound Name3-tert-butyl-1,2-dimethylindole-4,7-dione
PubChem CID20607165
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name3-tert-butyl-1,2-dimethylindole-4,7-dione
SMILESCc1c(C(C)(C)C)c2c(n1C)C(=O)C=CC2=O
InChIInChI=1S/C14H17NO2/c1-8-12(14(2,3)4)11-9(16)6-7-10(17)13(11)15(8)5/h6-7H,1-5H3
InChIKeyRKGZCCHIKNJFPL-UHFFFAOYSA-N
XLogP2.57
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1,2-dimethylindole-4,7-dione?
The IUPAC name of 3-tert-butyl-1,2-dimethylindole-4,7-dione (CID 20607165) is 3-tert-butyl-1,2-dimethylindole-4,7-dione.
What is the SMILES notation for 3-tert-butyl-1,2-dimethylindole-4,7-dione?
The canonical SMILES for 3-tert-butyl-1,2-dimethylindole-4,7-dione is Cc1c(C(C)(C)C)c2c(n1C)C(=O)C=CC2=O.
What is the InChIKey of 3-tert-butyl-1,2-dimethylindole-4,7-dione?
The InChIKey is RKGZCCHIKNJFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-8-12(14(2,3)4)11-9(16)6-7-10(17)13(11)15(8)5/h6-7H,1-5H3.
What are the key properties of 3-tert-butyl-1,2-dimethylindole-4,7-dione?
3-tert-butyl-1,2-dimethylindole-4,7-dione has a molecular weight of 231.29 g/mol, XLogP of 2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1,2-dimethylindole-4,7-dione is sourced from PubChem (CID 20607165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).