3a-pentyl-1H-pyrrolo[1,2-a]indol-4-one

C16H19NO — CID 122207280

IUPAC3a-pentyl-1H-pyrrolo[1,2-a]indol-4-one
SMILESCCCCCC12C=CCN1c1ccccc1C2=O
InChIInChI=1S/C16H19NO/c1-2-3-6-10-16-11-7-12-17(16)14-9-5-4-8-13(14)15(16)18/h4-5,7-9,11H,2-3,6,10,12H2,1H3
InChIKeyQJAXUXOOHLFRDR-UHFFFAOYSA-N
MW241.33 g/mol
LogP3.58
Rot. Bonds4

About 3a-pentyl-1H-pyrrolo[1,2-a]indol-4-one

3a-pentyl-1H-pyrrolo[1,2-a]indol-4-one (PubChem CID 122207280) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is 3a-pentyl-1H-pyrrolo[1,2-a]indol-4-one.

Molecular Properties

Compound Name3a-pentyl-1H-pyrrolo[1,2-a]indol-4-one
PubChem CID122207280
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name3a-pentyl-1H-pyrrolo[1,2-a]indol-4-one
SMILESCCCCCC12C=CCN1c1ccccc1C2=O
InChIInChI=1S/C16H19NO/c1-2-3-6-10-16-11-7-12-17(16)14-9-5-4-8-13(14)15(16)18/h4-5,7-9,11H,2-3,6,10,12H2,1H3
InChIKeyQJAXUXOOHLFRDR-UHFFFAOYSA-N
XLogP3.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3-fluoro-3-heptyl-1H-quinoline-2,4-dione
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Frequently Asked Questions

What is the IUPAC name of 3a-pentyl-1H-pyrrolo[1,2-a]indol-4-one?
The IUPAC name of 3a-pentyl-1H-pyrrolo[1,2-a]indol-4-one (CID 122207280) is 3a-pentyl-1H-pyrrolo[1,2-a]indol-4-one.
What is the SMILES notation for 3a-pentyl-1H-pyrrolo[1,2-a]indol-4-one?
The canonical SMILES for 3a-pentyl-1H-pyrrolo[1,2-a]indol-4-one is CCCCCC12C=CCN1c1ccccc1C2=O.
What is the InChIKey of 3a-pentyl-1H-pyrrolo[1,2-a]indol-4-one?
The InChIKey is QJAXUXOOHLFRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO/c1-2-3-6-10-16-11-7-12-17(16)14-9-5-4-8-13(14)15(16)18/h4-5,7-9,11H,2-3,6,10,12H2,1H3.
What are the key properties of 3a-pentyl-1H-pyrrolo[1,2-a]indol-4-one?
3a-pentyl-1H-pyrrolo[1,2-a]indol-4-one has a molecular weight of 241.33 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-pentyl-1H-pyrrolo[1,2-a]indol-4-one is sourced from PubChem (CID 122207280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).