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Indirubin deriv. 5d

C16H9ClN2O2 — CID 135421126

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

IUPAC2-(6-chloro-2-hydroxy-1H-indol-3-yl)indol-3-one
SMILESO=C1C(c2c(O)[nH]c3cc(Cl)ccc23)=Nc2ccccc21
InChIInChI=1S/C16H9ClN2O2/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
InChIKeyPURZKCWZRZSACX-UHFFFAOYSA-N
MW296.71 g/mol
LogP3.84
Rot. Bonds1

About Indirubin deriv. 5d

Indirubin deriv. 5d (PubChem CID 135421126) has the molecular formula C16H9ClN2O2 and a molecular weight of 296.71 g/mol. Its IUPAC name is 2-(6-chloro-2-hydroxy-1H-indol-3-yl)indol-3-one.

Molecular Properties

Compound NameIndirubin deriv. 5d
PubChem CID135421126
Molecular FormulaC16H9ClN2O2
Molecular Weight296.71 g/mol
Exact Mass296.04
IUPAC Name2-(6-chloro-2-hydroxy-1H-indol-3-yl)indol-3-one
SMILESO=C1C(c2c(O)[nH]c3cc(Cl)ccc23)=Nc2ccccc21
InChIInChI=1S/C16H9ClN2O2/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
InChIKeyPURZKCWZRZSACX-UHFFFAOYSA-N
XLogP3.84
TPSA65.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of Indirubin deriv. 5d?
The IUPAC name of Indirubin deriv. 5d (CID 135421126) is 2-(6-chloro-2-hydroxy-1H-indol-3-yl)indol-3-one.
What is the SMILES notation for Indirubin deriv. 5d?
The canonical SMILES for Indirubin deriv. 5d is O=C1C(c2c(O)[nH]c3cc(Cl)ccc23)=Nc2ccccc21.
What is the InChIKey of Indirubin deriv. 5d?
The InChIKey is PURZKCWZRZSACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN2O2/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 Indirubin deriv. 5d?
Indirubin deriv. 5d has a molecular weight of 296.71 g/mol, XLogP of 3.84, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Indirubin deriv. 5d is sourced from PubChem (CID 135421126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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