[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] benzoate

C19H18N2O3 — CID 9018953

IUPAC[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] benzoate
SMILESO=C(COC(=O)c1ccccc1)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C19H18N2O3/c22-18(13-24-19(23)14-6-2-1-3-7-14)20-11-10-15-12-21-17-9-5-4-8-16(15)17/h1-9,12,21H,10-11,13H2,(H,20,22)
InChIKeyLGXABYPTLUDIQP-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.68
Rot. Bonds6

About [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] benzoate

[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] benzoate (PubChem CID 9018953) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] benzoate.

Molecular Properties

Compound Name[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] benzoate
PubChem CID9018953
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] benzoate
SMILESO=C(COC(=O)c1ccccc1)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C19H18N2O3/c22-18(13-24-19(23)14-6-2-1-3-7-14)20-11-10-15-12-21-17-9-5-4-8-16(15)17/h1-9,12,21H,10-11,13H2,(H,20,22)
InChIKeyLGXABYPTLUDIQP-UHFFFAOYSA-N
XLogP2.68
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] benzoate?
The IUPAC name of [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] benzoate (CID 9018953) is [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] benzoate.
What is the SMILES notation for [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] benzoate?
The canonical SMILES for [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] benzoate is O=C(COC(=O)c1ccccc1)NCCc1c[nH]c2ccccc12.
What is the InChIKey of [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] benzoate?
The InChIKey is LGXABYPTLUDIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c22-18(13-24-19(23)14-6-2-1-3-7-14)20-11-10-15-12-21-17-9-5-4-8-16(15)17/h1-9,12,21H,10-11,13H2,(H,20,22).
What are the key properties of [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] benzoate?
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] benzoate has a molecular weight of 322.36 g/mol, XLogP of 2.68, 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] benzoate is sourced from PubChem (CID 9018953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).