1-chloroindole-3-carbaldehyde

C9H6ClNO — CID 141112526

IUPAC1-chloroindole-3-carbaldehyde
SMILESO=Cc1cn(Cl)c2ccccc12
InChIInChI=1S/C9H6ClNO/c10-11-5-7(6-12)8-3-1-2-4-9(8)11/h1-6H
InChIKeyDQPAVYYQFNXYHC-UHFFFAOYSA-N
MW179.61 g/mol
LogP2.46
Rot. Bonds1

About 1-chloroindole-3-carbaldehyde

1-chloroindole-3-carbaldehyde (PubChem CID 141112526) has the molecular formula C9H6ClNO and a molecular weight of 179.61 g/mol. Its IUPAC name is 1-chloroindole-3-carbaldehyde.

Molecular Properties

Compound Name1-chloroindole-3-carbaldehyde
PubChem CID141112526
Molecular FormulaC9H6ClNO
Molecular Weight179.61 g/mol
Exact Mass179.01
IUPAC Name1-chloroindole-3-carbaldehyde
SMILESO=Cc1cn(Cl)c2ccccc12
InChIInChI=1S/C9H6ClNO/c10-11-5-7(6-12)8-3-1-2-4-9(8)11/h1-6H
InChIKeyDQPAVYYQFNXYHC-UHFFFAOYSA-N
XLogP2.46
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.61
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chlorophenyl)indole-3-carbaldehyde
CID 87889462
1-benzhydrylindole-3-carbaldehyde
CID 18973484
1-[(4-chlorophenyl)methyl]indole-3-carbaldehyde
CID 872445
1-phenoxyindole-3-carbaldehyde
CID 10220341
1-[tert-butyl(dimethyl)silyl]indole-3-carbaldehyde
CID 10083922
2-(3-formylindol-1-yl)acetate
CID 3544186
1-(2-methoxyethyl)indole-3-carbaldehyde
CID 2194468
1-[(2,3-dichlorophenyl)methyl]indole-3-carbaldehyde
CID 107307208
2-aminoacetic acid;1-methylindole-3-carbaldehyde
CID 23295599
1-(3-methylbutanoyl)indole-3-carbaldehyde
CID 82115500
1-[(4-nitrophenyl)methyl]indole-3-carbaldehyde
CID 883381
1-(3,4-dichlorobenzoyl)indole-3-carbaldehyde
CID 91690489

Frequently Asked Questions

What is the IUPAC name of 1-chloroindole-3-carbaldehyde?
The IUPAC name of 1-chloroindole-3-carbaldehyde (CID 141112526) is 1-chloroindole-3-carbaldehyde.
What is the SMILES notation for 1-chloroindole-3-carbaldehyde?
The canonical SMILES for 1-chloroindole-3-carbaldehyde is O=Cc1cn(Cl)c2ccccc12.
What is the InChIKey of 1-chloroindole-3-carbaldehyde?
The InChIKey is DQPAVYYQFNXYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO/c10-11-5-7(6-12)8-3-1-2-4-9(8)11/h1-6H.
What are the key properties of 1-chloroindole-3-carbaldehyde?
1-chloroindole-3-carbaldehyde has a molecular weight of 179.61 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroindole-3-carbaldehyde is sourced from PubChem (CID 141112526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).