[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-4-yl] acetate

C21H22N2O3 — CID 67727148

IUPAC[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-4-yl] acetate
SMILESCCc1c(CC(N)=O)c2c(OC(C)=O)cccc2n1Cc1ccccc1
InChIInChI=1S/C21H22N2O3/c1-3-17-16(12-20(22)25)21-18(10-7-11-19(21)26-14(2)24)23(17)13-15-8-5-4-6-9-15/h4-11H,3,12-13H2,1-2H3,(H2,22,25)
InChIKeySECRFTPYACCAKO-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.21
Rot. Bonds6

About [3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-4-yl] acetate

[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-4-yl] acetate (PubChem CID 67727148) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is [3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-4-yl] acetate.

Molecular Properties

Compound Name[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-4-yl] acetate
PubChem CID67727148
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-4-yl] acetate
SMILESCCc1c(CC(N)=O)c2c(OC(C)=O)cccc2n1Cc1ccccc1
InChIInChI=1S/C21H22N2O3/c1-3-17-16(12-20(22)25)21-18(10-7-11-19(21)26-14(2)24)23(17)13-15-8-5-4-6-9-15/h4-11H,3,12-13H2,1-2H3,(H2,22,25)
InChIKeySECRFTPYACCAKO-UHFFFAOYSA-N
XLogP3.21
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-benzyl-2-ethyl-4-(2-oxopropoxy)indol-3-yl]-2-oxoacetamide
CID 20592741
2-(1-benzyl-2-ethyl-4-hydroxyindol-3-yl)-2-oxoacetamide;methyl acetate
CID 174596485
[2-[3-(3-amino-2,3-dioxopropyl)-1-benzyl-2-ethylindol-4-yl]oxyacetyl] pyridine-3-carboxylate
CID 123869341
methyl 2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxy-2-methylpropanoate
CID 10835989
2-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxymethyl]benzoic acid
CID 10623063
methyl 2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindole-5-carbonyl]benzoate
CID 67727130
methyl 2-[1-benzyl-3-(C-carbamoyl-N-methylcarbonimidoyl)-2-ethylindol-4-yl]oxyacetate
CID 20637280
2-(2-acetamido-1-benzylindol-3-yl)acetamide
CID 57105980
4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylbutanoic acid
CID 10573634
3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxypropyl-methoxyphosphinic acid
CID 10623151
2-[1-benzyl-3-(C-carbamoyl-N-hydroxycarbonimidoyl)-2-ethylindol-4-yl]oxyacetic acid;2-[1-benzyl-3-[(Z)-C-carbamoyl-N-methoxycarbonimidoyl]-2-ethylindol-4-yl]oxyacetic acid
CID 172923558
2-(1-benzyl-5-methoxy-2-propylindol-3-yl)acetamide
CID 10688272

Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-4-yl] acetate?
The IUPAC name of [3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-4-yl] acetate (CID 67727148) is [3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-4-yl] acetate.
What is the SMILES notation for [3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-4-yl] acetate?
The canonical SMILES for [3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-4-yl] acetate is CCc1c(CC(N)=O)c2c(OC(C)=O)cccc2n1Cc1ccccc1.
What is the InChIKey of [3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-4-yl] acetate?
The InChIKey is SECRFTPYACCAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-3-17-16(12-20(22)25)21-18(10-7-11-19(21)26-14(2)24)23(17)13-15-8-5-4-6-9-15/h4-11H,3,12-13H2,1-2H3,(H2,22,25).
What are the key properties of [3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-4-yl] acetate?
[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-4-yl] acetate has a molecular weight of 350.42 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-4-yl] acetate is sourced from PubChem (CID 67727148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).