[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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Related Compounds

1-(5-methoxy-1H-indol-3-yl)-2-piperidin-1-ylethane-1,2-dione
CID 1769607
2-(dimethylamino)-1-(5-methoxy-1H-indol-3-yl)ethanone
CID 179552
4-Methoxyindole-3-aldehyde
CID 146229
1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506242
1-(4-benzoylpiperazin-1-yl)-2-(4-ethoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506248
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506330
1-(4-benzoylpiperazin-1-yl)-2-[6-(furan-2-yl)-4-methoxy-1H-indol-3-yl]ethane-1,2-dione
CID 127047390
2-(1H-indol-3-yl)-N-(3-methoxyphenyl)-2-oxoacetamide
CID 5300155
2-(3-(2-amino-2-oxoacetyl)-1-benzyl-2-ethyl-6-methyl-1H-indol-4-yloxy)acetic acid
CID 9866653
2-(5-methoxy-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]-2-oxoacetamide
CID 11024224
2-(3-(2-amino-2-oxoacetyl)-1-benzyl-2,6-dimethyl-1Hindol-4-yloxy)acetic acid
CID 11610604
Methyl 5-methoxy-1H-indole-3-carboxylate
CID 23091969

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).