1-acetyl-5-chloroindole-3-carbaldehyde

C11H8ClNO2 — CID 53415797

IUPAC1-acetyl-5-chloroindole-3-carbaldehyde
SMILESCC(=O)n1cc(C=O)c2cc(Cl)ccc21
InChIInChI=1S/C11H8ClNO2/c1-7(15)13-5-8(6-14)10-4-9(12)2-3-11(10)13/h2-6H,1H3
InChIKeyCUTNSGNSGGMTOD-UHFFFAOYSA-N
MW221.64 g/mol
LogP2.77
Rot. Bonds1

About 1-acetyl-5-chloroindole-3-carbaldehyde

1-acetyl-5-chloroindole-3-carbaldehyde (PubChem CID 53415797) has the molecular formula C11H8ClNO2 and a molecular weight of 221.64 g/mol. Its IUPAC name is 1-acetyl-5-chloroindole-3-carbaldehyde.

Molecular Properties

Compound Name1-acetyl-5-chloroindole-3-carbaldehyde
PubChem CID53415797
Molecular FormulaC11H8ClNO2
Molecular Weight221.64 g/mol
Exact Mass221.02
IUPAC Name1-acetyl-5-chloroindole-3-carbaldehyde
SMILESCC(=O)n1cc(C=O)c2cc(Cl)ccc21
InChIInChI=1S/C11H8ClNO2/c1-7(15)13-5-8(6-14)10-4-9(12)2-3-11(10)13/h2-6H,1H3
InChIKeyCUTNSGNSGGMTOD-UHFFFAOYSA-N
XLogP2.77
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.64
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-5-chloroindole-3-carbaldehyde?
The IUPAC name of 1-acetyl-5-chloroindole-3-carbaldehyde (CID 53415797) is 1-acetyl-5-chloroindole-3-carbaldehyde.
What is the SMILES notation for 1-acetyl-5-chloroindole-3-carbaldehyde?
The canonical SMILES for 1-acetyl-5-chloroindole-3-carbaldehyde is CC(=O)n1cc(C=O)c2cc(Cl)ccc21.
What is the InChIKey of 1-acetyl-5-chloroindole-3-carbaldehyde?
The InChIKey is CUTNSGNSGGMTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO2/c1-7(15)13-5-8(6-14)10-4-9(12)2-3-11(10)13/h2-6H,1H3.
What are the key properties of 1-acetyl-5-chloroindole-3-carbaldehyde?
1-acetyl-5-chloroindole-3-carbaldehyde has a molecular weight of 221.64 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-5-chloroindole-3-carbaldehyde is sourced from PubChem (CID 53415797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).