2,3,4,4a-tetrahydro-1H-carbazole-4-carbonyl chloride

C13H12ClNO — CID 87114559

IUPAC2,3,4,4a-tetrahydro-1H-carbazole-4-carbonyl chloride
SMILESO=C(Cl)C1CCCC2=Nc3ccccc3C21
InChIInChI=1S/C13H12ClNO/c14-13(16)9-5-3-7-11-12(9)8-4-1-2-6-10(8)15-11/h1-2,4,6,9,12H,3,5,7H2
InChIKeyFKMKUYHUPPGDNV-UHFFFAOYSA-N
MW233.70 g/mol
LogP3.42
Rot. Bonds1

About 2,3,4,4a-tetrahydro-1H-carbazole-4-carbonyl chloride

2,3,4,4a-tetrahydro-1H-carbazole-4-carbonyl chloride (PubChem CID 87114559) has the molecular formula C13H12ClNO and a molecular weight of 233.70 g/mol. Its IUPAC name is 2,3,4,4a-tetrahydro-1H-carbazole-4-carbonyl chloride.

Molecular Properties

Compound Name2,3,4,4a-tetrahydro-1H-carbazole-4-carbonyl chloride
PubChem CID87114559
Molecular FormulaC13H12ClNO
Molecular Weight233.70 g/mol
Exact Mass233.06
IUPAC Name2,3,4,4a-tetrahydro-1H-carbazole-4-carbonyl chloride
SMILESO=C(Cl)C1CCCC2=Nc3ccccc3C21
InChIInChI=1S/C13H12ClNO/c14-13(16)9-5-3-7-11-12(9)8-4-1-2-6-10(8)15-11/h1-2,4,6,9,12H,3,5,7H2
InChIKeyFKMKUYHUPPGDNV-UHFFFAOYSA-N
XLogP3.42
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,3,4,4a-tetrahydro-1H-carbazole-4-carbonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a-tetrahydro-1H-carbazole-4-carbonyl chloride?
The IUPAC name of 2,3,4,4a-tetrahydro-1H-carbazole-4-carbonyl chloride (CID 87114559) is 2,3,4,4a-tetrahydro-1H-carbazole-4-carbonyl chloride.
What is the SMILES notation for 2,3,4,4a-tetrahydro-1H-carbazole-4-carbonyl chloride?
The canonical SMILES for 2,3,4,4a-tetrahydro-1H-carbazole-4-carbonyl chloride is O=C(Cl)C1CCCC2=Nc3ccccc3C21.
What is the InChIKey of 2,3,4,4a-tetrahydro-1H-carbazole-4-carbonyl chloride?
The InChIKey is FKMKUYHUPPGDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO/c14-13(16)9-5-3-7-11-12(9)8-4-1-2-6-10(8)15-11/h1-2,4,6,9,12H,3,5,7H2.
What are the key properties of 2,3,4,4a-tetrahydro-1H-carbazole-4-carbonyl chloride?
2,3,4,4a-tetrahydro-1H-carbazole-4-carbonyl chloride has a molecular weight of 233.70 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a-tetrahydro-1H-carbazole-4-carbonyl chloride is sourced from PubChem (CID 87114559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).