7-fluoro-1-pentyl-3a,7a-dihydroindole-2,3-dione

C13H16FNO2 — CID 69113815

IUPAC7-fluoro-1-pentyl-3a,7a-dihydroindole-2,3-dione
SMILESCCCCCN1C(=O)C(=O)C2C=CC=C(F)C21
InChIInChI=1S/C13H16FNO2/c1-2-3-4-8-15-11-9(12(16)13(15)17)6-5-7-10(11)14/h5-7,9,11H,2-4,8H2,1H3
InChIKeyRNPGSIZSCPZALY-UHFFFAOYSA-N
MW237.27 g/mol
LogP2.00
Rot. Bonds4

About 7-fluoro-1-pentyl-3a,7a-dihydroindole-2,3-dione

7-fluoro-1-pentyl-3a,7a-dihydroindole-2,3-dione (PubChem CID 69113815) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 7-fluoro-1-pentyl-3a,7a-dihydroindole-2,3-dione.

Molecular Properties

Compound Name7-fluoro-1-pentyl-3a,7a-dihydroindole-2,3-dione
PubChem CID69113815
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name7-fluoro-1-pentyl-3a,7a-dihydroindole-2,3-dione
SMILESCCCCCN1C(=O)C(=O)C2C=CC=C(F)C21
InChIInChI=1S/C13H16FNO2/c1-2-3-4-8-15-11-9(12(16)13(15)17)6-5-7-10(11)14/h5-7,9,11H,2-4,8H2,1H3
InChIKeyRNPGSIZSCPZALY-UHFFFAOYSA-N
XLogP2.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.00
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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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-pentyl-3a,7a-dihydroindole-2,3-dione?
The IUPAC name of 7-fluoro-1-pentyl-3a,7a-dihydroindole-2,3-dione (CID 69113815) is 7-fluoro-1-pentyl-3a,7a-dihydroindole-2,3-dione.
What is the SMILES notation for 7-fluoro-1-pentyl-3a,7a-dihydroindole-2,3-dione?
The canonical SMILES for 7-fluoro-1-pentyl-3a,7a-dihydroindole-2,3-dione is CCCCCN1C(=O)C(=O)C2C=CC=C(F)C21.
What is the InChIKey of 7-fluoro-1-pentyl-3a,7a-dihydroindole-2,3-dione?
The InChIKey is RNPGSIZSCPZALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-2-3-4-8-15-11-9(12(16)13(15)17)6-5-7-10(11)14/h5-7,9,11H,2-4,8H2,1H3.
What are the key properties of 7-fluoro-1-pentyl-3a,7a-dihydroindole-2,3-dione?
7-fluoro-1-pentyl-3a,7a-dihydroindole-2,3-dione has a molecular weight of 237.27 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-pentyl-3a,7a-dihydroindole-2,3-dione is sourced from PubChem (CID 69113815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).