ethyl 1-acetyl-2-oxo-3H-indole-6-carboxylate

C13H13NO4 — CID 145183104

IUPACethyl 1-acetyl-2-oxo-3H-indole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)N(C(C)=O)C(=O)C2
InChIInChI=1S/C13H13NO4/c1-3-18-13(17)10-5-4-9-7-12(16)14(8(2)15)11(9)6-10/h4-6H,3,7H2,1-2H3
InChIKeyPLTQOSAKELGCOP-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.30
Rot. Bonds2

About ethyl 1-acetyl-2-oxo-3H-indole-6-carboxylate

ethyl 1-acetyl-2-oxo-3H-indole-6-carboxylate (PubChem CID 145183104) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is ethyl 1-acetyl-2-oxo-3H-indole-6-carboxylate.

Molecular Properties

Compound Nameethyl 1-acetyl-2-oxo-3H-indole-6-carboxylate
PubChem CID145183104
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Nameethyl 1-acetyl-2-oxo-3H-indole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)N(C(C)=O)C(=O)C2
InChIInChI=1S/C13H13NO4/c1-3-18-13(17)10-5-4-9-7-12(16)14(8(2)15)11(9)6-10/h4-6H,3,7H2,1-2H3
InChIKeyPLTQOSAKELGCOP-UHFFFAOYSA-N
XLogP1.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-acetyl-2-oxo-3H-indole-6-carboxylate?
The IUPAC name of ethyl 1-acetyl-2-oxo-3H-indole-6-carboxylate (CID 145183104) is ethyl 1-acetyl-2-oxo-3H-indole-6-carboxylate.
What is the SMILES notation for ethyl 1-acetyl-2-oxo-3H-indole-6-carboxylate?
The canonical SMILES for ethyl 1-acetyl-2-oxo-3H-indole-6-carboxylate is CCOC(=O)c1ccc2c(c1)N(C(C)=O)C(=O)C2.
What is the InChIKey of ethyl 1-acetyl-2-oxo-3H-indole-6-carboxylate?
The InChIKey is PLTQOSAKELGCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-3-18-13(17)10-5-4-9-7-12(16)14(8(2)15)11(9)6-10/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 1-acetyl-2-oxo-3H-indole-6-carboxylate?
ethyl 1-acetyl-2-oxo-3H-indole-6-carboxylate has a molecular weight of 247.25 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-acetyl-2-oxo-3H-indole-6-carboxylate is sourced from PubChem (CID 145183104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).