5-chloro-4,5-dihydro-1H-indole-3-carbaldehyde

C9H8ClNO — CID 123821548

IUPAC5-chloro-4,5-dihydro-1H-indole-3-carbaldehyde
SMILESO=Cc1c[nH]c2c1CC(Cl)C=C2
InChIInChI=1S/C9H8ClNO/c10-7-1-2-9-8(3-7)6(5-12)4-11-9/h1-2,4-5,7,11H,3H2
InChIKeyRQEJAZUAOJDSRV-UHFFFAOYSA-N
MW181.62 g/mol
LogP2.00
Rot. Bonds1

About 5-chloro-4,5-dihydro-1H-indole-3-carbaldehyde

5-chloro-4,5-dihydro-1H-indole-3-carbaldehyde (PubChem CID 123821548) has the molecular formula C9H8ClNO and a molecular weight of 181.62 g/mol. Its IUPAC name is 5-chloro-4,5-dihydro-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name5-chloro-4,5-dihydro-1H-indole-3-carbaldehyde
PubChem CID123821548
Molecular FormulaC9H8ClNO
Molecular Weight181.62 g/mol
Exact Mass181.03
IUPAC Name5-chloro-4,5-dihydro-1H-indole-3-carbaldehyde
SMILESO=Cc1c[nH]c2c1CC(Cl)C=C2
InChIInChI=1S/C9H8ClNO/c10-7-1-2-9-8(3-7)6(5-12)4-11-9/h1-2,4-5,7,11H,3H2
InChIKeyRQEJAZUAOJDSRV-UHFFFAOYSA-N
XLogP2.00
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.62
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4,5-dihydro-1H-indole-3-carbaldehyde?
The IUPAC name of 5-chloro-4,5-dihydro-1H-indole-3-carbaldehyde (CID 123821548) is 5-chloro-4,5-dihydro-1H-indole-3-carbaldehyde.
What is the SMILES notation for 5-chloro-4,5-dihydro-1H-indole-3-carbaldehyde?
The canonical SMILES for 5-chloro-4,5-dihydro-1H-indole-3-carbaldehyde is O=Cc1c[nH]c2c1CC(Cl)C=C2.
What is the InChIKey of 5-chloro-4,5-dihydro-1H-indole-3-carbaldehyde?
The InChIKey is RQEJAZUAOJDSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO/c10-7-1-2-9-8(3-7)6(5-12)4-11-9/h1-2,4-5,7,11H,3H2.
What are the key properties of 5-chloro-4,5-dihydro-1H-indole-3-carbaldehyde?
5-chloro-4,5-dihydro-1H-indole-3-carbaldehyde has a molecular weight of 181.62 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4,5-dihydro-1H-indole-3-carbaldehyde is sourced from PubChem (CID 123821548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).