1-(2-butoxyethyl)-4-chloro-7-fluoroindole-2,3-dione

C14H15ClFNO3 — CID 61483159

IUPAC1-(2-butoxyethyl)-4-chloro-7-fluoroindole-2,3-dione
SMILESCCCCOCCN1C(=O)C(=O)c2c(Cl)ccc(F)c21
InChIInChI=1S/C14H15ClFNO3/c1-2-3-7-20-8-6-17-12-10(16)5-4-9(15)11(12)13(18)14(17)19/h4-5H,2-3,6-8H2,1H3
InChIKeyLZGHMMDRQODTBK-UHFFFAOYSA-N
MW299.73 g/mol
LogP2.83
Rot. Bonds6

About 1-(2-butoxyethyl)-4-chloro-7-fluoroindole-2,3-dione

1-(2-butoxyethyl)-4-chloro-7-fluoroindole-2,3-dione (PubChem CID 61483159) has the molecular formula C14H15ClFNO3 and a molecular weight of 299.73 g/mol. Its IUPAC name is 1-(2-butoxyethyl)-4-chloro-7-fluoroindole-2,3-dione.

Molecular Properties

Compound Name1-(2-butoxyethyl)-4-chloro-7-fluoroindole-2,3-dione
PubChem CID61483159
Molecular FormulaC14H15ClFNO3
Molecular Weight299.73 g/mol
Exact Mass299.07
IUPAC Name1-(2-butoxyethyl)-4-chloro-7-fluoroindole-2,3-dione
SMILESCCCCOCCN1C(=O)C(=O)c2c(Cl)ccc(F)c21
InChIInChI=1S/C14H15ClFNO3/c1-2-3-7-20-8-6-17-12-10(16)5-4-9(15)11(12)13(18)14(17)19/h4-5H,2-3,6-8H2,1H3
InChIKeyLZGHMMDRQODTBK-UHFFFAOYSA-N
XLogP2.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.73
LogP ≤ 52.83
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 1-(2-butoxyethyl)-4-chloro-7-fluoroindole-2,3-dione?
The IUPAC name of 1-(2-butoxyethyl)-4-chloro-7-fluoroindole-2,3-dione (CID 61483159) is 1-(2-butoxyethyl)-4-chloro-7-fluoroindole-2,3-dione.
What is the SMILES notation for 1-(2-butoxyethyl)-4-chloro-7-fluoroindole-2,3-dione?
The canonical SMILES for 1-(2-butoxyethyl)-4-chloro-7-fluoroindole-2,3-dione is CCCCOCCN1C(=O)C(=O)c2c(Cl)ccc(F)c21.
What is the InChIKey of 1-(2-butoxyethyl)-4-chloro-7-fluoroindole-2,3-dione?
The InChIKey is LZGHMMDRQODTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO3/c1-2-3-7-20-8-6-17-12-10(16)5-4-9(15)11(12)13(18)14(17)19/h4-5H,2-3,6-8H2,1H3.
What are the key properties of 1-(2-butoxyethyl)-4-chloro-7-fluoroindole-2,3-dione?
1-(2-butoxyethyl)-4-chloro-7-fluoroindole-2,3-dione has a molecular weight of 299.73 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethyl)-4-chloro-7-fluoroindole-2,3-dione is sourced from PubChem (CID 61483159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).