Indirubin deriv. 5c

C₁₆H₉IN₂O₂ — CID 135421127

About Indirubin deriv. 5c

Indirubin deriv. 5c (PubChem CID 135421127) has the molecular formula C₁₆H₉IN₂O₂ and a molecular weight of 388.16 g/mol. Its IUPAC name is 2-(2-hydroxy-6-iodo-1H-indol-3-yl)indol-3-one.

Molecular Properties

• Compound Name: Indirubin deriv. 5c
• PubChem CID: 135421127
• Molecular Formula: C₁₆H₉IN₂O₂
• Molecular Weight: 388.16 g/mol
• Exact Mass: 387.97
• IUPAC Name: 2-(2-hydroxy-6-iodo-1H-indol-3-yl)indol-3-one
• SMILES: O=C1C(c2c(O)[nH]c3cc(I)ccc23)=Nc2ccccc21
• InChI: InChI=1S/C16H9IN2O2/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
• InChIKey: NRQCVZPNBUOBQY-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 65.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.16
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Indirubin deriv. 5c?

The IUPAC name of Indirubin deriv. 5c (CID 135421127) is 2-(2-hydroxy-6-iodo-1H-indol-3-yl)indol-3-one.

What is the SMILES notation for Indirubin deriv. 5c?

The canonical SMILES for Indirubin deriv. 5c is O=C1C(c2c(O)[nH]c3cc(I)ccc23)=Nc2ccccc21.

What is the InChIKey of Indirubin deriv. 5c?

The InChIKey is NRQCVZPNBUOBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9IN2O2/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. 5c?

Indirubin deriv. 5c has a molecular weight of 388.16 g/mol, XLogP of 3.80, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Indirubin deriv. 5c is sourced from PubChem (CID 135421127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135421127 — identifiers, structure, computed properties (public domain)

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