6-chloro-1-(5-oxohexyl)indole-2,3-dione

C14H14ClNO3 — CID 62023661

IUPAC6-chloro-1-(5-oxohexyl)indole-2,3-dione
SMILESCC(=O)CCCCN1C(=O)C(=O)c2ccc(Cl)cc21
InChIInChI=1S/C14H14ClNO3/c1-9(17)4-2-3-7-16-12-8-10(15)5-6-11(12)13(18)14(16)19/h5-6,8H,2-4,7H2,1H3
InChIKeyQGPBTCHUWUSCOK-UHFFFAOYSA-N
MW279.72 g/mol
LogP2.63
Rot. Bonds5

About 6-chloro-1-(5-oxohexyl)indole-2,3-dione

6-chloro-1-(5-oxohexyl)indole-2,3-dione (PubChem CID 62023661) has the molecular formula C14H14ClNO3 and a molecular weight of 279.72 g/mol. Its IUPAC name is 6-chloro-1-(5-oxohexyl)indole-2,3-dione.

Molecular Properties

Compound Name6-chloro-1-(5-oxohexyl)indole-2,3-dione
PubChem CID62023661
Molecular FormulaC14H14ClNO3
Molecular Weight279.72 g/mol
Exact Mass279.07
IUPAC Name6-chloro-1-(5-oxohexyl)indole-2,3-dione
SMILESCC(=O)CCCCN1C(=O)C(=O)c2ccc(Cl)cc21
InChIInChI=1S/C14H14ClNO3/c1-9(17)4-2-3-7-16-12-8-10(15)5-6-11(12)13(18)14(16)19/h5-6,8H,2-4,7H2,1H3
InChIKeyQGPBTCHUWUSCOK-UHFFFAOYSA-N
XLogP2.63
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-chloro-1-(5-oxohexyl)indole-2,3-dione?
The IUPAC name of 6-chloro-1-(5-oxohexyl)indole-2,3-dione (CID 62023661) is 6-chloro-1-(5-oxohexyl)indole-2,3-dione.
What is the SMILES notation for 6-chloro-1-(5-oxohexyl)indole-2,3-dione?
The canonical SMILES for 6-chloro-1-(5-oxohexyl)indole-2,3-dione is CC(=O)CCCCN1C(=O)C(=O)c2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-1-(5-oxohexyl)indole-2,3-dione?
The InChIKey is QGPBTCHUWUSCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3/c1-9(17)4-2-3-7-16-12-8-10(15)5-6-11(12)13(18)14(16)19/h5-6,8H,2-4,7H2,1H3.
What are the key properties of 6-chloro-1-(5-oxohexyl)indole-2,3-dione?
6-chloro-1-(5-oxohexyl)indole-2,3-dione has a molecular weight of 279.72 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(5-oxohexyl)indole-2,3-dione is sourced from PubChem (CID 62023661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).