4,5-diiodo-1H-indole-3-carbaldehyde

C9H5I2NO — CID 14059125

IUPAC4,5-diiodo-1H-indole-3-carbaldehyde
SMILESO=Cc1c[nH]c2ccc(I)c(I)c12
InChIInChI=1S/C9H5I2NO/c10-6-1-2-7-8(9(6)11)5(4-13)3-12-7/h1-4,12H
InChIKeyIHGZPVYDSIGDCJ-UHFFFAOYSA-N
MW396.95 g/mol
LogP3.19
Rot. Bonds1

About 4,5-diiodo-1H-indole-3-carbaldehyde

4,5-diiodo-1H-indole-3-carbaldehyde (PubChem CID 14059125) has the molecular formula C9H5I2NO and a molecular weight of 396.95 g/mol. Its IUPAC name is 4,5-diiodo-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name4,5-diiodo-1H-indole-3-carbaldehyde
PubChem CID14059125
Molecular FormulaC9H5I2NO
Molecular Weight396.95 g/mol
Exact Mass396.85
IUPAC Name4,5-diiodo-1H-indole-3-carbaldehyde
SMILESO=Cc1c[nH]c2ccc(I)c(I)c12
InChIInChI=1S/C9H5I2NO/c10-6-1-2-7-8(9(6)11)5(4-13)3-12-7/h1-4,12H
InChIKeyIHGZPVYDSIGDCJ-UHFFFAOYSA-N
XLogP3.19
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.95
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-diiodo-1H-indole-3-carbaldehyde?
The IUPAC name of 4,5-diiodo-1H-indole-3-carbaldehyde (CID 14059125) is 4,5-diiodo-1H-indole-3-carbaldehyde.
What is the SMILES notation for 4,5-diiodo-1H-indole-3-carbaldehyde?
The canonical SMILES for 4,5-diiodo-1H-indole-3-carbaldehyde is O=Cc1c[nH]c2ccc(I)c(I)c12.
What is the InChIKey of 4,5-diiodo-1H-indole-3-carbaldehyde?
The InChIKey is IHGZPVYDSIGDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5I2NO/c10-6-1-2-7-8(9(6)11)5(4-13)3-12-7/h1-4,12H.
What are the key properties of 4,5-diiodo-1H-indole-3-carbaldehyde?
4,5-diiodo-1H-indole-3-carbaldehyde has a molecular weight of 396.95 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diiodo-1H-indole-3-carbaldehyde is sourced from PubChem (CID 14059125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).