methyl 2-[[1-(2-amino-2-oxoethyl)-2-methylindol-3-yl]methylamino]-2-(3-methylphenyl)acetate

C22H25N3O3 — CID 46991508

IUPACmethyl 2-[[1-(2-amino-2-oxoethyl)-2-methylindol-3-yl]methylamino]-2-(3-methylphenyl)acetate
SMILESCOC(=O)C(NCc1c(C)n(CC(N)=O)c2ccccc12)c1cccc(C)c1
InChIInChI=1S/C22H25N3O3/c1-14-7-6-8-16(11-14)21(22(27)28-3)24-12-18-15(2)25(13-20(23)26)19-10-5-4-9-17(18)19/h4-11,21,24H,12-13H2,1-3H3,(H2,23,26)
InChIKeyZSOZLGYYZBEYTI-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.75
Rot. Bonds7

About methyl 2-[[1-(2-amino-2-oxoethyl)-2-methylindol-3-yl]methylamino]-2-(3-methylphenyl)acetate

methyl 2-[[1-(2-amino-2-oxoethyl)-2-methylindol-3-yl]methylamino]-2-(3-methylphenyl)acetate (PubChem CID 46991508) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is methyl 2-[[1-(2-amino-2-oxoethyl)-2-methylindol-3-yl]methylamino]-2-(3-methylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-[[1-(2-amino-2-oxoethyl)-2-methylindol-3-yl]methylamino]-2-(3-methylphenyl)acetate
PubChem CID46991508
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Namemethyl 2-[[1-(2-amino-2-oxoethyl)-2-methylindol-3-yl]methylamino]-2-(3-methylphenyl)acetate
SMILESCOC(=O)C(NCc1c(C)n(CC(N)=O)c2ccccc12)c1cccc(C)c1
InChIInChI=1S/C22H25N3O3/c1-14-7-6-8-16(11-14)21(22(27)28-3)24-12-18-15(2)25(13-20(23)26)19-10-5-4-9-17(18)19/h4-11,21,24H,12-13H2,1-3H3,(H2,23,26)
InChIKeyZSOZLGYYZBEYTI-UHFFFAOYSA-N
XLogP2.75
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(2-amino-2-oxoethyl)-2-methylindol-3-yl]methylamino]-2-(3-methylphenyl)acetate?
The IUPAC name of methyl 2-[[1-(2-amino-2-oxoethyl)-2-methylindol-3-yl]methylamino]-2-(3-methylphenyl)acetate (CID 46991508) is methyl 2-[[1-(2-amino-2-oxoethyl)-2-methylindol-3-yl]methylamino]-2-(3-methylphenyl)acetate.
What is the SMILES notation for methyl 2-[[1-(2-amino-2-oxoethyl)-2-methylindol-3-yl]methylamino]-2-(3-methylphenyl)acetate?
The canonical SMILES for methyl 2-[[1-(2-amino-2-oxoethyl)-2-methylindol-3-yl]methylamino]-2-(3-methylphenyl)acetate is COC(=O)C(NCc1c(C)n(CC(N)=O)c2ccccc12)c1cccc(C)c1.
What is the InChIKey of methyl 2-[[1-(2-amino-2-oxoethyl)-2-methylindol-3-yl]methylamino]-2-(3-methylphenyl)acetate?
The InChIKey is ZSOZLGYYZBEYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-14-7-6-8-16(11-14)21(22(27)28-3)24-12-18-15(2)25(13-20(23)26)19-10-5-4-9-17(18)19/h4-11,21,24H,12-13H2,1-3H3,(H2,23,26).
What are the key properties of methyl 2-[[1-(2-amino-2-oxoethyl)-2-methylindol-3-yl]methylamino]-2-(3-methylphenyl)acetate?
methyl 2-[[1-(2-amino-2-oxoethyl)-2-methylindol-3-yl]methylamino]-2-(3-methylphenyl)acetate has a molecular weight of 379.46 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(2-amino-2-oxoethyl)-2-methylindol-3-yl]methylamino]-2-(3-methylphenyl)acetate is sourced from PubChem (CID 46991508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).