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Indirubin deriv. 12a

C16H9BrN2O2 — CID 135421123

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-bromo-2-(2-hydroxy-1H-indol-3-yl)indol-3-one
SMILESO=C1C(c2c(O)[nH]c3ccccc23)=Nc2cc(Br)ccc21
InChIInChI=1S/C16H9BrN2O2/c17-8-5-6-10-12(7-8)18-14(15(10)20)13-9-3-1-2-4-11(9)19-16(13)21/h1-7,19,21H
InChIKeyRISJOEPLMQEJDE-UHFFFAOYSA-N
MW341.16 g/mol
LogP3.95
Rot. Bonds1

About Indirubin deriv. 12a

Indirubin deriv. 12a (PubChem CID 135421123) has the molecular formula C16H9BrN2O2 and a molecular weight of 341.16 g/mol. Its IUPAC name is 6-bromo-2-(2-hydroxy-1H-indol-3-yl)indol-3-one.

Molecular Properties

Compound NameIndirubin deriv. 12a
PubChem CID135421123
Molecular FormulaC16H9BrN2O2
Molecular Weight341.16 g/mol
Exact Mass339.98
IUPAC Name6-bromo-2-(2-hydroxy-1H-indol-3-yl)indol-3-one
SMILESO=C1C(c2c(O)[nH]c3ccccc23)=Nc2cc(Br)ccc21
InChIInChI=1S/C16H9BrN2O2/c17-8-5-6-10-12(7-8)18-14(15(10)20)13-9-3-1-2-4-11(9)19-16(13)21/h1-7,19,21H
InChIKeyRISJOEPLMQEJDE-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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Frequently Asked Questions

What is the IUPAC name of Indirubin deriv. 12a?
The IUPAC name of Indirubin deriv. 12a (CID 135421123) is 6-bromo-2-(2-hydroxy-1H-indol-3-yl)indol-3-one.
What is the SMILES notation for Indirubin deriv. 12a?
The canonical SMILES for Indirubin deriv. 12a is O=C1C(c2c(O)[nH]c3ccccc23)=Nc2cc(Br)ccc21.
What is the InChIKey of Indirubin deriv. 12a?
The InChIKey is RISJOEPLMQEJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrN2O2/c17-8-5-6-10-12(7-8)18-14(15(10)20)13-9-3-1-2-4-11(9)19-16(13)21/h1-7,19,21H.
What are the key properties of Indirubin deriv. 12a?
Indirubin deriv. 12a 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 Indirubin deriv. 12a is sourced from PubChem (CID 135421123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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