1-hexyl-7,7a-dihydroindole-2,3-dione

C14H19NO2 — CID 69164057

IUPAC1-hexyl-7,7a-dihydroindole-2,3-dione
SMILESCCCCCCN1C(=O)C(=O)C2=CC=CCC21
InChIInChI=1S/C14H19NO2/c1-2-3-4-7-10-15-12-9-6-5-8-11(12)13(16)14(15)17/h5-6,8,12H,2-4,7,9-10H2,1H3
InChIKeyJNTAIZARKWCPGG-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.23
Rot. Bonds5

About 1-hexyl-7,7a-dihydroindole-2,3-dione

1-hexyl-7,7a-dihydroindole-2,3-dione (PubChem CID 69164057) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-hexyl-7,7a-dihydroindole-2,3-dione.

Molecular Properties

Compound Name1-hexyl-7,7a-dihydroindole-2,3-dione
PubChem CID69164057
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name1-hexyl-7,7a-dihydroindole-2,3-dione
SMILESCCCCCCN1C(=O)C(=O)C2=CC=CCC21
InChIInChI=1S/C14H19NO2/c1-2-3-4-7-10-15-12-9-6-5-8-11(12)13(16)14(15)17/h5-6,8,12H,2-4,7,9-10H2,1H3
InChIKeyJNTAIZARKWCPGG-UHFFFAOYSA-N
XLogP2.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-Fluoro-1-pentyl-7,7a-dihydroindole-2,3-dione
CID 69108543
1-Pentyl-7-(trifluoromethyl)-7,7a-dihydroindole-2,3-dione
CID 69108699
1-(4,4,4-Trifluorobutyl)-7,7a-dihydroindole-2,3-dione
CID 69108980
7-Fluoro-1-pentyl-3a,7a-dihydroindole-2,3-dione
CID 69113815
(2E,4E)-1-[(2R)-2-acetylpyrrolidin-1-yl]-4-(1,1-difluoroethyl)-2-methylhepta-2,4,6-trien-1-one
CID 138466386
Dihydroazaindanedione
CID 129790879
5-(2-Methylbut-2-enoyl)-1-prop-2-enylpyrrolidin-2-one
CID 131873140
(1R,5S)-8-butanoyl-3-ethyl-8-azabicyclo[3.2.1]oct-3-en-2-one
CID 139255456
(6E,8aS)-6-heptylidene-3-oxo-1,2,5,8a-tetrahydroindolizine-8-carbaldehyde
CID 10587509
(6Z,8aS)-6-butylidene-8-methyl-1,2,5,8a-tetrahydroindolizin-3-one
CID 10798290
(S)-6-Methyl-1,8a-dihydroindolizine-3,8(2H,5H)-dione
CID 45115954
5,8a-Dihydroindolizine-1,3,6-trione
CID 57076682

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-7,7a-dihydroindole-2,3-dione?
The IUPAC name of 1-hexyl-7,7a-dihydroindole-2,3-dione (CID 69164057) is 1-hexyl-7,7a-dihydroindole-2,3-dione.
What is the SMILES notation for 1-hexyl-7,7a-dihydroindole-2,3-dione?
The canonical SMILES for 1-hexyl-7,7a-dihydroindole-2,3-dione is CCCCCCN1C(=O)C(=O)C2=CC=CCC21.
What is the InChIKey of 1-hexyl-7,7a-dihydroindole-2,3-dione?
The InChIKey is JNTAIZARKWCPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-2-3-4-7-10-15-12-9-6-5-8-11(12)13(16)14(15)17/h5-6,8,12H,2-4,7,9-10H2,1H3.
What are the key properties of 1-hexyl-7,7a-dihydroindole-2,3-dione?
1-hexyl-7,7a-dihydroindole-2,3-dione has a molecular weight of 233.31 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-7,7a-dihydroindole-2,3-dione is sourced from PubChem (CID 69164057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).