[6-methyl-3-[2-(methylamino)-2-oxoacetyl]-1H-indol-4-yl] acetate

C14H14N2O4 — CID 170790780

IUPAC[6-methyl-3-[2-(methylamino)-2-oxoacetyl]-1H-indol-4-yl] acetate
SMILESCNC(=O)C(=O)c1c[nH]c2cc(C)cc(OC(C)=O)c12
InChIInChI=1S/C14H14N2O4/c1-7-4-10-12(11(5-7)20-8(2)17)9(6-16-10)13(18)14(19)15-3/h4-6,16H,1-3H3,(H,15,19)
InChIKeyDJDNZOMMMNDGGN-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.33
Rot. Bonds3

About [6-methyl-3-[2-(methylamino)-2-oxoacetyl]-1H-indol-4-yl] acetate

[6-methyl-3-[2-(methylamino)-2-oxoacetyl]-1H-indol-4-yl] acetate (PubChem CID 170790780) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is [6-methyl-3-[2-(methylamino)-2-oxoacetyl]-1H-indol-4-yl] acetate.

Molecular Properties

Compound Name[6-methyl-3-[2-(methylamino)-2-oxoacetyl]-1H-indol-4-yl] acetate
PubChem CID170790780
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name[6-methyl-3-[2-(methylamino)-2-oxoacetyl]-1H-indol-4-yl] acetate
SMILESCNC(=O)C(=O)c1c[nH]c2cc(C)cc(OC(C)=O)c12
InChIInChI=1S/C14H14N2O4/c1-7-4-10-12(11(5-7)20-8(2)17)9(6-16-10)13(18)14(19)15-3/h4-6,16H,1-3H3,(H,15,19)
InChIKeyDJDNZOMMMNDGGN-UHFFFAOYSA-N
XLogP1.33
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-methyl-3-[2-(methylamino)-2-oxoacetyl]-1H-indol-4-yl] acetate?
The IUPAC name of [6-methyl-3-[2-(methylamino)-2-oxoacetyl]-1H-indol-4-yl] acetate (CID 170790780) is [6-methyl-3-[2-(methylamino)-2-oxoacetyl]-1H-indol-4-yl] acetate.
What is the SMILES notation for [6-methyl-3-[2-(methylamino)-2-oxoacetyl]-1H-indol-4-yl] acetate?
The canonical SMILES for [6-methyl-3-[2-(methylamino)-2-oxoacetyl]-1H-indol-4-yl] acetate is CNC(=O)C(=O)c1c[nH]c2cc(C)cc(OC(C)=O)c12.
What is the InChIKey of [6-methyl-3-[2-(methylamino)-2-oxoacetyl]-1H-indol-4-yl] acetate?
The InChIKey is DJDNZOMMMNDGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-7-4-10-12(11(5-7)20-8(2)17)9(6-16-10)13(18)14(19)15-3/h4-6,16H,1-3H3,(H,15,19).
What are the key properties of [6-methyl-3-[2-(methylamino)-2-oxoacetyl]-1H-indol-4-yl] acetate?
[6-methyl-3-[2-(methylamino)-2-oxoacetyl]-1H-indol-4-yl] acetate has a molecular weight of 274.28 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-3-[2-(methylamino)-2-oxoacetyl]-1H-indol-4-yl] acetate is sourced from PubChem (CID 170790780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).