[2-(1H-indol-3-yl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate

C17H12BrNO4 — CID 2367096

IUPAC[2-(1H-indol-3-yl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
SMILESO=C(OCC(=O)c1c[nH]c2ccccc12)c1cc(Br)ccc1O
InChIInChI=1S/C17H12BrNO4/c18-10-5-6-15(20)12(7-10)17(22)23-9-16(21)13-8-19-14-4-2-1-3-11(13)14/h1-8,19-20H,9H2
InChIKeyHYBOGLYRQITOCL-UHFFFAOYSA-N
MW374.19 g/mol
LogP3.68
Rot. Bonds4

About [2-(1H-indol-3-yl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate

[2-(1H-indol-3-yl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate (PubChem CID 2367096) has the molecular formula C17H12BrNO4 and a molecular weight of 374.19 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
PubChem CID2367096
Molecular FormulaC17H12BrNO4
Molecular Weight374.19 g/mol
Exact Mass372.99
IUPAC Name[2-(1H-indol-3-yl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
SMILESO=C(OCC(=O)c1c[nH]c2ccccc12)c1cc(Br)ccc1O
InChIInChI=1S/C17H12BrNO4/c18-10-5-6-15(20)12(7-10)17(22)23-9-16(21)13-8-19-14-4-2-1-3-11(13)14/h1-8,19-20H,9H2
InChIKeyHYBOGLYRQITOCL-UHFFFAOYSA-N
XLogP3.68
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate (CID 2367096) is [2-(1H-indol-3-yl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate is O=C(OCC(=O)c1c[nH]c2ccccc12)c1cc(Br)ccc1O.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate?
The InChIKey is HYBOGLYRQITOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO4/c18-10-5-6-15(20)12(7-10)17(22)23-9-16(21)13-8-19-14-4-2-1-3-11(13)14/h1-8,19-20H,9H2.
What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate?
[2-(1H-indol-3-yl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate has a molecular weight of 374.19 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate is sourced from PubChem (CID 2367096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).