1-(3,3-dimethyl-2-oxobutyl)-5-methoxyindole-2,3-dione

C15H17NO4 — CID 62023855

IUPAC1-(3,3-dimethyl-2-oxobutyl)-5-methoxyindole-2,3-dione
SMILESCOc1ccc2c(c1)C(=O)C(=O)N2CC(=O)C(C)(C)C
InChIInChI=1S/C15H17NO4/c1-15(2,3)12(17)8-16-11-6-5-9(20-4)7-10(11)13(18)14(16)19/h5-7H,8H2,1-4H3
InChIKeyUGCAYZNJBMRCLH-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.84
Rot. Bonds3

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

1-(3,3-dimethyl-2-oxobutyl)-5-methoxyindole-2,3-dione (PubChem CID 62023855) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 1-(3,3-dimethyl-2-oxobutyl)-5-methoxyindole-2,3-dione.

Molecular Properties

Compound Name1-(3,3-dimethyl-2-oxobutyl)-5-methoxyindole-2,3-dione
PubChem CID62023855
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name1-(3,3-dimethyl-2-oxobutyl)-5-methoxyindole-2,3-dione
SMILESCOc1ccc2c(c1)C(=O)C(=O)N2CC(=O)C(C)(C)C
InChIInChI=1S/C15H17NO4/c1-15(2,3)12(17)8-16-11-6-5-9(20-4)7-10(11)13(18)14(16)19/h5-7H,8H2,1-4H3
InChIKeyUGCAYZNJBMRCLH-UHFFFAOYSA-N
XLogP1.84
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(5-methoxy-2,3-dioxoindol-1-yl)acetate
CID 61354804
N-carbamoyl-2-(5-methoxy-2,3-dioxoindol-1-yl)acetamide
CID 61355136
2-(5-methoxy-2,3-dioxoindol-1-yl)-N-propan-2-ylacetamide
CID 61355137
N-(2-hydroxyethyl)-2-(5-methoxy-2,3-dioxoindol-1-yl)acetamide
CID 61356119
5-methoxy-1-(methoxymethyl)indole-2,3-dione
CID 129354242
N-butyl-2-(5-methoxy-2,3-dioxoindol-1-yl)acetamide
CID 61485568
1-[2-(furan-2-yl)-2-oxoethyl]-5-methoxyindole-2,3-dione
CID 62023854
trifluoro-[(5-methoxy-2,3-dioxoindol-1-yl)methyl]boranuide
CID 63702848
1-heptyl-5-methoxyindole-2,3-dione
CID 61354808
N-(2-cyanoethyl)-2-(5-methoxy-2,3-dioxoindol-1-yl)acetamide
CID 61355949
1-(2-ethylsulfonylethyl)-5-methoxyindole-2,3-dione
CID 61355618
5-methoxy-1-(4-oxohexyl)indole-2,3-dione
CID 106801743

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-2-oxobutyl)-5-methoxyindole-2,3-dione?
The IUPAC name of 1-(3,3-dimethyl-2-oxobutyl)-5-methoxyindole-2,3-dione (CID 62023855) is 1-(3,3-dimethyl-2-oxobutyl)-5-methoxyindole-2,3-dione.
What is the SMILES notation for 1-(3,3-dimethyl-2-oxobutyl)-5-methoxyindole-2,3-dione?
The canonical SMILES for 1-(3,3-dimethyl-2-oxobutyl)-5-methoxyindole-2,3-dione is COc1ccc2c(c1)C(=O)C(=O)N2CC(=O)C(C)(C)C.
What is the InChIKey of 1-(3,3-dimethyl-2-oxobutyl)-5-methoxyindole-2,3-dione?
The InChIKey is UGCAYZNJBMRCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-15(2,3)12(17)8-16-11-6-5-9(20-4)7-10(11)13(18)14(16)19/h5-7H,8H2,1-4H3.
What are the key properties of 1-(3,3-dimethyl-2-oxobutyl)-5-methoxyindole-2,3-dione?
1-(3,3-dimethyl-2-oxobutyl)-5-methoxyindole-2,3-dione has a molecular weight of 275.30 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-2-oxobutyl)-5-methoxyindole-2,3-dione is sourced from PubChem (CID 62023855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).