3-chloro-1H-indole-2-carbaldehyde

C9H6ClNO — CID 778247

IUPAC3-chloro-1H-indole-2-carbaldehyde
SMILESO=Cc1[nH]c2ccccc2c1Cl
InChIInChI=1S/C9H6ClNO/c10-9-6-3-1-2-4-7(6)11-8(9)5-12/h1-5,11H
InChIKeyIHPBJLYJOIUBDY-UHFFFAOYSA-N
MW179.61 g/mol
LogP2.63
Rot. Bonds1

About 3-chloro-1H-indole-2-carbaldehyde

3-chloro-1H-indole-2-carbaldehyde (PubChem CID 778247) has the molecular formula C9H6ClNO and a molecular weight of 179.61 g/mol. Its IUPAC name is 3-chloro-1H-indole-2-carbaldehyde.

Molecular Properties

Compound Name3-chloro-1H-indole-2-carbaldehyde
PubChem CID778247
Molecular FormulaC9H6ClNO
Molecular Weight179.61 g/mol
Exact Mass179.01
IUPAC Name3-chloro-1H-indole-2-carbaldehyde
SMILESO=Cc1[nH]c2ccccc2c1Cl
InChIInChI=1S/C9H6ClNO/c10-9-6-3-1-2-4-7(6)11-8(9)5-12/h1-5,11H
InChIKeyIHPBJLYJOIUBDY-UHFFFAOYSA-N
XLogP2.63
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.61
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1H-indole-2-carbaldehyde?
The IUPAC name of 3-chloro-1H-indole-2-carbaldehyde (CID 778247) is 3-chloro-1H-indole-2-carbaldehyde.
What is the SMILES notation for 3-chloro-1H-indole-2-carbaldehyde?
The canonical SMILES for 3-chloro-1H-indole-2-carbaldehyde is O=Cc1[nH]c2ccccc2c1Cl.
What is the InChIKey of 3-chloro-1H-indole-2-carbaldehyde?
The InChIKey is IHPBJLYJOIUBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO/c10-9-6-3-1-2-4-7(6)11-8(9)5-12/h1-5,11H.
What are the key properties of 3-chloro-1H-indole-2-carbaldehyde?
3-chloro-1H-indole-2-carbaldehyde has a molecular weight of 179.61 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1H-indole-2-carbaldehyde is sourced from PubChem (CID 778247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).