[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 3,5-dimethylbenzoate

C21H22N2O3 — CID 9229214

IUPAC[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC(=O)NCCc2c[nH]c3ccccc23)c1
InChIInChI=1S/C21H22N2O3/c1-14-9-15(2)11-17(10-14)21(25)26-13-20(24)22-8-7-16-12-23-19-6-4-3-5-18(16)19/h3-6,9-12,23H,7-8,13H2,1-2H3,(H,22,24)
InChIKeyCGYSKTJSMTUJRV-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.30
Rot. Bonds6

About [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 3,5-dimethylbenzoate

[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 3,5-dimethylbenzoate (PubChem CID 9229214) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 3,5-dimethylbenzoate.

Molecular Properties

Compound Name[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 3,5-dimethylbenzoate
PubChem CID9229214
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC(=O)NCCc2c[nH]c3ccccc23)c1
InChIInChI=1S/C21H22N2O3/c1-14-9-15(2)11-17(10-14)21(25)26-13-20(24)22-8-7-16-12-23-19-6-4-3-5-18(16)19/h3-6,9-12,23H,7-8,13H2,1-2H3,(H,22,24)
InChIKeyCGYSKTJSMTUJRV-UHFFFAOYSA-N
XLogP3.30
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 8807940
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2-methylbenzoate
CID 9202567
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 9405572
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 18202739
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8551687
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (2S)-2-(3-methylphenoxy)propanoate
CID 8846694
ethyl 4-[[3-[2-(1H-indol-3-yl)ethylamino]-3-oxopropyl]amino]benzoate
CID 109027473
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 10664257
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2-phenoxyacetate
CID 9018351
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8846060
ethyl 4-[2-(1H-indol-3-yl)ethylcarbamoylamino]benzoate
CID 3294700
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 9337378

Frequently Asked Questions

What is the IUPAC name of [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 3,5-dimethylbenzoate?
The IUPAC name of [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 3,5-dimethylbenzoate (CID 9229214) is [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 3,5-dimethylbenzoate.
What is the SMILES notation for [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 3,5-dimethylbenzoate?
The canonical SMILES for [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)OCC(=O)NCCc2c[nH]c3ccccc23)c1.
What is the InChIKey of [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 3,5-dimethylbenzoate?
The InChIKey is CGYSKTJSMTUJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-14-9-15(2)11-17(10-14)21(25)26-13-20(24)22-8-7-16-12-23-19-6-4-3-5-18(16)19/h3-6,9-12,23H,7-8,13H2,1-2H3,(H,22,24).
What are the key properties of [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 3,5-dimethylbenzoate?
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 3,5-dimethylbenzoate has a molecular weight of 350.42 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 3,5-dimethylbenzoate is sourced from PubChem (CID 9229214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).