2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-one

C16H9BrN2O2 — CID 135421124

IUPAC2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-one
SMILESO=C1C(c2c(O)[nH]c3cc(Br)ccc23)=Nc2ccccc21
InChIInChI=1S/C16H9BrN2O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)14-15(20)10-3-1-2-4-11(10)18-14/h1-7,19,21H
InChIKeyWPLPQAPDKVSKJQ-UHFFFAOYSA-N
MW341.16 g/mol
LogP3.95
Rot. Bonds1

About 2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-one

2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-one (PubChem CID 135421124) has the molecular formula C16H9BrN2O2 and a molecular weight of 341.16 g/mol. Its IUPAC name is 2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-one.

Molecular Properties

Compound Name2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-one
PubChem CID135421124
Molecular FormulaC16H9BrN2O2
Molecular Weight341.16 g/mol
Exact Mass339.98
IUPAC Name2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-one
SMILESO=C1C(c2c(O)[nH]c3cc(Br)ccc23)=Nc2ccccc21
InChIInChI=1S/C16H9BrN2O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)14-15(20)10-3-1-2-4-11(10)18-14/h1-7,19,21H
InChIKeyWPLPQAPDKVSKJQ-UHFFFAOYSA-N
XLogP3.95
TPSA65.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Indigo
CID 10215
2H-Indol-2-one, 3-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,3-dihydro-
CID 10177
Indirubin deriv. 8a
CID 135398521
Indirubin-5-sulfonate
CID 3708
5-Bromoindirubin
CID 403165
Indirubin deriv. 12a
CID 135421123
Indirubin deriv. 5d
CID 135421126
Indirubin deriv. 5c
CID 135421127
6-Vinylindirubin
CID 135421128
6-Fluoroindirubin
CID 135421129
6-Bromo-5-methylindirubin
CID 135421130
6-Bromo-5-nitroindirubin
CID 135421132

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-one?
The IUPAC name of 2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-one (CID 135421124) is 2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-one.
What is the SMILES notation for 2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-one?
The canonical SMILES for 2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-one is O=C1C(c2c(O)[nH]c3cc(Br)ccc23)=Nc2ccccc21.
What is the InChIKey of 2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-one?
The InChIKey is WPLPQAPDKVSKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrN2O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)14-15(20)10-3-1-2-4-11(10)18-14/h1-7,19,21H.
What are the key properties of 2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-one?
2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-one has a molecular weight of 341.16 g/mol, XLogP of 3.95, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-one is sourced from PubChem (CID 135421124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).