1-(3,3-dimethyl-2-oxobutyl)-5,7-dimethylindole-2,3-dione

C16H19NO3 — CID 62024938

IUPAC1-(3,3-dimethyl-2-oxobutyl)-5,7-dimethylindole-2,3-dione
SMILESCc1cc(C)c2c(c1)C(=O)C(=O)N2CC(=O)C(C)(C)C
InChIInChI=1S/C16H19NO3/c1-9-6-10(2)13-11(7-9)14(19)15(20)17(13)8-12(18)16(3,4)5/h6-7H,8H2,1-5H3
InChIKeyREXSTYOLAMVPCS-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.45
Rot. Bonds2

About 1-(3,3-dimethyl-2-oxobutyl)-5,7-dimethylindole-2,3-dione

1-(3,3-dimethyl-2-oxobutyl)-5,7-dimethylindole-2,3-dione (PubChem CID 62024938) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 1-(3,3-dimethyl-2-oxobutyl)-5,7-dimethylindole-2,3-dione.

Molecular Properties

Compound Name1-(3,3-dimethyl-2-oxobutyl)-5,7-dimethylindole-2,3-dione
PubChem CID62024938
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name1-(3,3-dimethyl-2-oxobutyl)-5,7-dimethylindole-2,3-dione
SMILESCc1cc(C)c2c(c1)C(=O)C(=O)N2CC(=O)C(C)(C)C
InChIInChI=1S/C16H19NO3/c1-9-6-10(2)13-11(7-9)14(19)15(20)17(13)8-12(18)16(3,4)5/h6-7H,8H2,1-5H3
InChIKeyREXSTYOLAMVPCS-UHFFFAOYSA-N
XLogP2.45
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5,7-dimethyl-2,3-dioxoindol-1-yl)propanal
CID 63040019
1-[2-(bromomethyl)-3,3-dimethylbutyl]-5,7-dimethylindole-2,3-dione
CID 65014400
4-(5,7-dimethyl-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile
CID 65253716
5-bromo-7-methyl-1-(2-oxopropyl)indole-2,3-dione
CID 62023105
N-tert-butyl-2-(7-fluoro-5-methyl-2,3-dioxoindol-1-yl)acetamide
CID 61355002
1,5,7-trimethylindole-2,3-dione
CID 12634805
5,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione
CID 61490449
4-(7-fluoro-5-methyl-2,3-dioxoindol-1-yl)-3-methylbut-2-enoic acid
CID 76975057
1-(3,3-dimethyl-2-oxobutyl)-5-methoxyindole-2,3-dione
CID 62023855
5,7-dimethyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]indole-2,3-dione
CID 61356229
1-[(5-bromothiophen-2-yl)methyl]-5,7-dimethylindole-2,3-dione
CID 61354745
5,7-dimethyl-1-(1,2,4-oxadiazol-3-ylmethyl)indole-2,3-dione
CID 61355905

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-2-oxobutyl)-5,7-dimethylindole-2,3-dione?
The IUPAC name of 1-(3,3-dimethyl-2-oxobutyl)-5,7-dimethylindole-2,3-dione (CID 62024938) is 1-(3,3-dimethyl-2-oxobutyl)-5,7-dimethylindole-2,3-dione.
What is the SMILES notation for 1-(3,3-dimethyl-2-oxobutyl)-5,7-dimethylindole-2,3-dione?
The canonical SMILES for 1-(3,3-dimethyl-2-oxobutyl)-5,7-dimethylindole-2,3-dione is Cc1cc(C)c2c(c1)C(=O)C(=O)N2CC(=O)C(C)(C)C.
What is the InChIKey of 1-(3,3-dimethyl-2-oxobutyl)-5,7-dimethylindole-2,3-dione?
The InChIKey is REXSTYOLAMVPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-9-6-10(2)13-11(7-9)14(19)15(20)17(13)8-12(18)16(3,4)5/h6-7H,8H2,1-5H3.
What are the key properties of 1-(3,3-dimethyl-2-oxobutyl)-5,7-dimethylindole-2,3-dione?
1-(3,3-dimethyl-2-oxobutyl)-5,7-dimethylindole-2,3-dione has a molecular weight of 273.33 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-2-oxobutyl)-5,7-dimethylindole-2,3-dione is sourced from PubChem (CID 62024938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).