3-(methylamino)-4-(1-methyl-2-oxo-3H-indol-5-yl)-4-oxobutanoic acid

C14H16N2O4 — CID 82349909

IUPAC3-(methylamino)-4-(1-methyl-2-oxo-3H-indol-5-yl)-4-oxobutanoic acid
SMILESCNC(CC(=O)O)C(=O)c1ccc2c(c1)CC(=O)N2C
InChIInChI=1S/C14H16N2O4/c1-15-10(7-13(18)19)14(20)8-3-4-11-9(5-8)6-12(17)16(11)2/h3-5,10,15H,6-7H2,1-2H3,(H,18,19)
InChIKeyXXJRHMYSFICFKJ-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.45
Rot. Bonds5

About 3-(methylamino)-4-(1-methyl-2-oxo-3H-indol-5-yl)-4-oxobutanoic acid

3-(methylamino)-4-(1-methyl-2-oxo-3H-indol-5-yl)-4-oxobutanoic acid (PubChem CID 82349909) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 3-(methylamino)-4-(1-methyl-2-oxo-3H-indol-5-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-(methylamino)-4-(1-methyl-2-oxo-3H-indol-5-yl)-4-oxobutanoic acid
PubChem CID82349909
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name3-(methylamino)-4-(1-methyl-2-oxo-3H-indol-5-yl)-4-oxobutanoic acid
SMILESCNC(CC(=O)O)C(=O)c1ccc2c(c1)CC(=O)N2C
InChIInChI=1S/C14H16N2O4/c1-15-10(7-13(18)19)14(20)8-3-4-11-9(5-8)6-12(17)16(11)2/h3-5,10,15H,6-7H2,1-2H3,(H,18,19)
InChIKeyXXJRHMYSFICFKJ-UHFFFAOYSA-N
XLogP0.45
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-5-[2-(methylaminomethyl)butanoyl]-3H-indol-2-one
CID 116923890
N,1-dimethyl-2-oxo-3H-indole-5-carboxamide
CID 116827613
3-(1-methyl-2-oxo-3H-indol-5-yl)butanoic acid
CID 82116151
N-butan-2-yl-1-methyl-2-oxo-3H-indole-5-carboxamide
CID 52986149
5-(3-aminobutanoyl)-1-methyl-3H-indol-2-one
CID 116915591
4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-(methylamino)-4-oxobutanoic acid
CID 82322881
1-methyl-5-(2-phenylacetyl)-3H-indol-2-one
CID 43339443
3-[methyl-(1-methyl-2-oxo-3H-indol-5-yl)amino]butanoic acid
CID 117042109
N',N',1-trimethyl-2-oxo-3H-indole-5-carbohydrazide
CID 116847960
(E)-4-methyl-3-(1-methyl-2-oxo-3H-indol-5-yl)pent-2-enoic acid
CID 82121181
3-[(1-methyl-2-oxo-3H-indol-5-yl)amino]propanoic acid
CID 82496248
5-(4-amino-2,2-dimethylbutanoyl)-1-methyl-3H-indol-2-one
CID 116916336

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-4-(1-methyl-2-oxo-3H-indol-5-yl)-4-oxobutanoic acid?
The IUPAC name of 3-(methylamino)-4-(1-methyl-2-oxo-3H-indol-5-yl)-4-oxobutanoic acid (CID 82349909) is 3-(methylamino)-4-(1-methyl-2-oxo-3H-indol-5-yl)-4-oxobutanoic acid.
What is the SMILES notation for 3-(methylamino)-4-(1-methyl-2-oxo-3H-indol-5-yl)-4-oxobutanoic acid?
The canonical SMILES for 3-(methylamino)-4-(1-methyl-2-oxo-3H-indol-5-yl)-4-oxobutanoic acid is CNC(CC(=O)O)C(=O)c1ccc2c(c1)CC(=O)N2C.
What is the InChIKey of 3-(methylamino)-4-(1-methyl-2-oxo-3H-indol-5-yl)-4-oxobutanoic acid?
The InChIKey is XXJRHMYSFICFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-15-10(7-13(18)19)14(20)8-3-4-11-9(5-8)6-12(17)16(11)2/h3-5,10,15H,6-7H2,1-2H3,(H,18,19).
What are the key properties of 3-(methylamino)-4-(1-methyl-2-oxo-3H-indol-5-yl)-4-oxobutanoic acid?
3-(methylamino)-4-(1-methyl-2-oxo-3H-indol-5-yl)-4-oxobutanoic acid has a molecular weight of 276.29 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-4-(1-methyl-2-oxo-3H-indol-5-yl)-4-oxobutanoic acid is sourced from PubChem (CID 82349909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).