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

C17H12BrNO3 — CID 2689616

IUPAC[2-(1H-indol-3-yl)-2-oxoethyl] 3-bromobenzoate
SMILESO=C(OCC(=O)c1c[nH]c2ccccc12)c1cccc(Br)c1
InChIInChI=1S/C17H12BrNO3/c18-12-5-3-4-11(8-12)17(21)22-10-16(20)14-9-19-15-7-2-1-6-13(14)15/h1-9,19H,10H2
InChIKeyZQEYAKALJOYEHJ-UHFFFAOYSA-N
MW358.19 g/mol
LogP3.97
Rot. Bonds4

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

[2-(1H-indol-3-yl)-2-oxoethyl] 3-bromobenzoate (PubChem CID 2689616) has the molecular formula C17H12BrNO3 and a molecular weight of 358.19 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] 3-bromobenzoate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxoethyl] 3-bromobenzoate
PubChem CID2689616
Molecular FormulaC17H12BrNO3
Molecular Weight358.19 g/mol
Exact Mass357.00
IUPAC Name[2-(1H-indol-3-yl)-2-oxoethyl] 3-bromobenzoate
SMILESO=C(OCC(=O)c1c[nH]c2ccccc12)c1cccc(Br)c1
InChIInChI=1S/C17H12BrNO3/c18-12-5-3-4-11(8-12)17(21)22-10-16(20)14-9-19-15-7-2-1-6-13(14)15/h1-9,19H,10H2
InChIKeyZQEYAKALJOYEHJ-UHFFFAOYSA-N
XLogP3.97
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 53.97
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] 3-bromobenzoate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 3-bromobenzoate (CID 2689616) is [2-(1H-indol-3-yl)-2-oxoethyl] 3-bromobenzoate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] 3-bromobenzoate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] 3-bromobenzoate is O=C(OCC(=O)c1c[nH]c2ccccc12)c1cccc(Br)c1.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] 3-bromobenzoate?
The InChIKey is ZQEYAKALJOYEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO3/c18-12-5-3-4-11(8-12)17(21)22-10-16(20)14-9-19-15-7-2-1-6-13(14)15/h1-9,19H,10H2.
What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] 3-bromobenzoate?
[2-(1H-indol-3-yl)-2-oxoethyl] 3-bromobenzoate has a molecular weight of 358.19 g/mol, XLogP of 3.97, 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] 3-bromobenzoate is sourced from PubChem (CID 2689616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).