[2-(1H-indol-3-yl)-2-oxoethyl] 4-methylbenzoate

C18H15NO3 — CID 2363733

IUPAC[2-(1H-indol-3-yl)-2-oxoethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C18H15NO3/c1-12-6-8-13(9-7-12)18(21)22-11-17(20)15-10-19-16-5-3-2-4-14(15)16/h2-10,19H,11H2,1H3
InChIKeyDIFBWLKLJKGVGQ-UHFFFAOYSA-N
MW293.32 g/mol
LogP3.52
Rot. Bonds4

About [2-(1H-indol-3-yl)-2-oxoethyl] 4-methylbenzoate

[2-(1H-indol-3-yl)-2-oxoethyl] 4-methylbenzoate (PubChem CID 2363733) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxoethyl] 4-methylbenzoate
PubChem CID2363733
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name[2-(1H-indol-3-yl)-2-oxoethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C18H15NO3/c1-12-6-8-13(9-7-12)18(21)22-11-17(20)15-10-19-16-5-3-2-4-14(15)16/h2-10,19H,11H2,1H3
InChIKeyDIFBWLKLJKGVGQ-UHFFFAOYSA-N
XLogP3.52
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 4-methylbenzoate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 4-methylbenzoate (CID 2363733) is [2-(1H-indol-3-yl)-2-oxoethyl] 4-methylbenzoate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] 4-methylbenzoate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] 4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] 4-methylbenzoate?
The InChIKey is DIFBWLKLJKGVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3/c1-12-6-8-13(9-7-12)18(21)22-11-17(20)15-10-19-16-5-3-2-4-14(15)16/h2-10,19H,11H2,1H3.
What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] 4-methylbenzoate?
[2-(1H-indol-3-yl)-2-oxoethyl] 4-methylbenzoate has a molecular weight of 293.32 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxoethyl] 4-methylbenzoate is sourced from PubChem (CID 2363733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).