4-chloro-1-pentyl-7,7a-dihydroindole-2,3-dione

C13H16ClNO2 — CID 69108000

IUPAC4-chloro-1-pentyl-7,7a-dihydroindole-2,3-dione
SMILESCCCCCN1C(=O)C(=O)C2=C(Cl)C=CCC21
InChIInChI=1S/C13H16ClNO2/c1-2-3-4-8-15-10-7-5-6-9(14)11(10)12(16)13(15)17/h5-6,10H,2-4,7-8H2,1H3
InChIKeyWOWQUQNBEUCRED-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.41
Rot. Bonds4

About 4-chloro-1-pentyl-7,7a-dihydroindole-2,3-dione

4-chloro-1-pentyl-7,7a-dihydroindole-2,3-dione (PubChem CID 69108000) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 4-chloro-1-pentyl-7,7a-dihydroindole-2,3-dione.

Molecular Properties

Compound Name4-chloro-1-pentyl-7,7a-dihydroindole-2,3-dione
PubChem CID69108000
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name4-chloro-1-pentyl-7,7a-dihydroindole-2,3-dione
SMILESCCCCCN1C(=O)C(=O)C2=C(Cl)C=CCC21
InChIInChI=1S/C13H16ClNO2/c1-2-3-4-8-15-10-7-5-6-9(14)11(10)12(16)13(15)17/h5-6,10H,2-4,7-8H2,1H3
InChIKeyWOWQUQNBEUCRED-UHFFFAOYSA-N
XLogP2.41
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.41
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 4-chloro-1-pentyl-7,7a-dihydroindole-2,3-dione?
The IUPAC name of 4-chloro-1-pentyl-7,7a-dihydroindole-2,3-dione (CID 69108000) is 4-chloro-1-pentyl-7,7a-dihydroindole-2,3-dione.
What is the SMILES notation for 4-chloro-1-pentyl-7,7a-dihydroindole-2,3-dione?
The canonical SMILES for 4-chloro-1-pentyl-7,7a-dihydroindole-2,3-dione is CCCCCN1C(=O)C(=O)C2=C(Cl)C=CCC21.
What is the InChIKey of 4-chloro-1-pentyl-7,7a-dihydroindole-2,3-dione?
The InChIKey is WOWQUQNBEUCRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-2-3-4-8-15-10-7-5-6-9(14)11(10)12(16)13(15)17/h5-6,10H,2-4,7-8H2,1H3.
What are the key properties of 4-chloro-1-pentyl-7,7a-dihydroindole-2,3-dione?
4-chloro-1-pentyl-7,7a-dihydroindole-2,3-dione has a molecular weight of 253.73 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-pentyl-7,7a-dihydroindole-2,3-dione is sourced from PubChem (CID 69108000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).