2-(3-hydroxy-1,4-diiodoindol-2-yl)indol-3-one

C16H8I2N2O2 — CID 137222197

IUPAC2-(3-hydroxy-1,4-diiodoindol-2-yl)indol-3-one
SMILESO=C1C(c2c(O)c3c(I)cccc3n2I)=Nc2ccccc21
InChIInChI=1S/C16H8I2N2O2/c17-9-5-3-7-11-12(9)16(22)14(20(11)18)13-15(21)8-4-1-2-6-10(8)19-13/h1-7,22H
InChIKeyPVJAMANZRBFFPQ-UHFFFAOYSA-N
MW514.06 g/mol
LogP4.47
Rot. Bonds1

About 2-(3-hydroxy-1,4-diiodoindol-2-yl)indol-3-one

2-(3-hydroxy-1,4-diiodoindol-2-yl)indol-3-one (PubChem CID 137222197) has the molecular formula C16H8I2N2O2 and a molecular weight of 514.06 g/mol. Its IUPAC name is 2-(3-hydroxy-1,4-diiodoindol-2-yl)indol-3-one.

Molecular Properties

Compound Name2-(3-hydroxy-1,4-diiodoindol-2-yl)indol-3-one
PubChem CID137222197
Molecular FormulaC16H8I2N2O2
Molecular Weight514.06 g/mol
Exact Mass513.87
IUPAC Name2-(3-hydroxy-1,4-diiodoindol-2-yl)indol-3-one
SMILESO=C1C(c2c(O)c3c(I)cccc3n2I)=Nc2ccccc21
InChIInChI=1S/C16H8I2N2O2/c17-9-5-3-7-11-12(9)16(22)14(20(11)18)13-15(21)8-4-1-2-6-10(8)19-13/h1-7,22H
InChIKeyPVJAMANZRBFFPQ-UHFFFAOYSA-N
XLogP4.47
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.06
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-1,4-diiodoindol-2-yl)indol-3-one?
The IUPAC name of 2-(3-hydroxy-1,4-diiodoindol-2-yl)indol-3-one (CID 137222197) is 2-(3-hydroxy-1,4-diiodoindol-2-yl)indol-3-one.
What is the SMILES notation for 2-(3-hydroxy-1,4-diiodoindol-2-yl)indol-3-one?
The canonical SMILES for 2-(3-hydroxy-1,4-diiodoindol-2-yl)indol-3-one is O=C1C(c2c(O)c3c(I)cccc3n2I)=Nc2ccccc21.
What is the InChIKey of 2-(3-hydroxy-1,4-diiodoindol-2-yl)indol-3-one?
The InChIKey is PVJAMANZRBFFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8I2N2O2/c17-9-5-3-7-11-12(9)16(22)14(20(11)18)13-15(21)8-4-1-2-6-10(8)19-13/h1-7,22H.
What are the key properties of 2-(3-hydroxy-1,4-diiodoindol-2-yl)indol-3-one?
2-(3-hydroxy-1,4-diiodoindol-2-yl)indol-3-one has a molecular weight of 514.06 g/mol, XLogP of 4.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-1,4-diiodoindol-2-yl)indol-3-one is sourced from PubChem (CID 137222197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).