1-pentyl-7,7a-dihydro-2H-indol-3-one

C13H19NO — CID 67760388

IUPAC1-pentyl-7,7a-dihydro-2H-indol-3-one
SMILESCCCCCN1CC(=O)C2=CC=CCC21
InChIInChI=1S/C13H19NO/c1-2-3-6-9-14-10-13(15)11-7-4-5-8-12(11)14/h4-5,7,12H,2-3,6,8-10H2,1H3
InChIKeyUNNJEFPALKDWPX-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.32
Rot. Bonds4

About 1-pentyl-7,7a-dihydro-2H-indol-3-one

1-pentyl-7,7a-dihydro-2H-indol-3-one (PubChem CID 67760388) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 1-pentyl-7,7a-dihydro-2H-indol-3-one.

Molecular Properties

Compound Name1-pentyl-7,7a-dihydro-2H-indol-3-one
PubChem CID67760388
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name1-pentyl-7,7a-dihydro-2H-indol-3-one
SMILESCCCCCN1CC(=O)C2=CC=CCC21
InChIInChI=1S/C13H19NO/c1-2-3-6-9-14-10-13(15)11-7-4-5-8-12(11)14/h4-5,7,12H,2-3,6,8-10H2,1H3
InChIKeyUNNJEFPALKDWPX-UHFFFAOYSA-N
XLogP2.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-pentyl-7,7a-dihydro-2H-indol-3-one?
The IUPAC name of 1-pentyl-7,7a-dihydro-2H-indol-3-one (CID 67760388) is 1-pentyl-7,7a-dihydro-2H-indol-3-one.
What is the SMILES notation for 1-pentyl-7,7a-dihydro-2H-indol-3-one?
The canonical SMILES for 1-pentyl-7,7a-dihydro-2H-indol-3-one is CCCCCN1CC(=O)C2=CC=CCC21.
What is the InChIKey of 1-pentyl-7,7a-dihydro-2H-indol-3-one?
The InChIKey is UNNJEFPALKDWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-2-3-6-9-14-10-13(15)11-7-4-5-8-12(11)14/h4-5,7,12H,2-3,6,8-10H2,1H3.
What are the key properties of 1-pentyl-7,7a-dihydro-2H-indol-3-one?
1-pentyl-7,7a-dihydro-2H-indol-3-one has a molecular weight of 205.30 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-7,7a-dihydro-2H-indol-3-one is sourced from PubChem (CID 67760388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).