1,5-ditert-butylindole-2,3-dione

C16H21NO2 — CID 20577153

IUPAC1,5-ditert-butylindole-2,3-dione
SMILESCC(C)(C)c1ccc2c(c1)C(=O)C(=O)N2C(C)(C)C
InChIInChI=1S/C16H21NO2/c1-15(2,3)10-7-8-12-11(9-10)13(18)14(19)17(12)16(4,5)6/h7-9H,1-6H3
InChIKeyLHRHZFFSXUPSRS-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.31
Rot. Bonds

About 1,5-ditert-butylindole-2,3-dione

1,5-ditert-butylindole-2,3-dione (PubChem CID 20577153) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1,5-ditert-butylindole-2,3-dione.

Molecular Properties

Compound Name1,5-ditert-butylindole-2,3-dione
PubChem CID20577153
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name1,5-ditert-butylindole-2,3-dione
SMILESCC(C)(C)c1ccc2c(c1)C(=O)C(=O)N2C(C)(C)C
InChIInChI=1S/C16H21NO2/c1-15(2,3)10-7-8-12-11(9-10)13(18)14(19)17(12)16(4,5)6/h7-9H,1-6H3
InChIKeyLHRHZFFSXUPSRS-UHFFFAOYSA-N
XLogP3.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,5-ditert-butylindole-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-1-tritylindole-2,3-dione
CID 102051240
ethyl 3-(5-tert-butyl-2,3-dioxoindol-1-yl)propanoate
CID 129218495
1-tert-butyl-7-methylindole-2,3-dione
CID 175712571
2,7,10-tritert-butyl-9H-acridine
CID 143619997
6-tert-butyl-2-methyl-3H-isoindol-1-one
CID 58124079
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(4-tert-butylphenyl)urea
CID 108873381
1-(3-methoxy-2-oxopropyl)-5-(trifluoromethyl)indole-2,3-dione
CID 107507833
1-(2-amino-4-tert-butylphenyl)pyrrolidin-2-one
CID 166609111
7-tert-butyl-4-methyl-1,4-benzoxazin-3-one
CID 59264598
11-tert-butyl-5-methylbenzo[b][1,4]benzodiazepin-6-one
CID 162498946
7-tert-butyl-2,2,4-trimethyl-1,4-benzoxazin-3-one
CID 59264599
2,10-ditert-butyltetraphenylene
CID 159208403

Frequently Asked Questions

What is the IUPAC name of 1,5-ditert-butylindole-2,3-dione?
The IUPAC name of 1,5-ditert-butylindole-2,3-dione (CID 20577153) is 1,5-ditert-butylindole-2,3-dione.
What is the SMILES notation for 1,5-ditert-butylindole-2,3-dione?
The canonical SMILES for 1,5-ditert-butylindole-2,3-dione is CC(C)(C)c1ccc2c(c1)C(=O)C(=O)N2C(C)(C)C.
What is the InChIKey of 1,5-ditert-butylindole-2,3-dione?
The InChIKey is LHRHZFFSXUPSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-15(2,3)10-7-8-12-11(9-10)13(18)14(19)17(12)16(4,5)6/h7-9H,1-6H3.
What are the key properties of 1,5-ditert-butylindole-2,3-dione?
1,5-ditert-butylindole-2,3-dione has a molecular weight of 259.35 g/mol, XLogP of 3.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-ditert-butylindole-2,3-dione is sourced from PubChem (CID 20577153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).