ethyl 1-oxido-3-oxo-2-phenylindol-1-ium-6-carboxylate

C17H13NO4 — CID 2749669

IUPACethyl 1-oxido-3-oxo-2-phenylindol-1-ium-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)[N+]([O-])=C(c1ccccc1)C2=O
InChIInChI=1S/C17H13NO4/c1-2-22-17(20)12-8-9-13-14(10-12)18(21)15(16(13)19)11-6-4-3-5-7-11/h3-10H,2H2,1H3
InChIKeyOTXCVAVYNNGUHV-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.69
Rot. Bonds3

About ethyl 1-oxido-3-oxo-2-phenylindol-1-ium-6-carboxylate

ethyl 1-oxido-3-oxo-2-phenylindol-1-ium-6-carboxylate (PubChem CID 2749669) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is ethyl 1-oxido-3-oxo-2-phenylindol-1-ium-6-carboxylate.

Molecular Properties

Compound Nameethyl 1-oxido-3-oxo-2-phenylindol-1-ium-6-carboxylate
PubChem CID2749669
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Nameethyl 1-oxido-3-oxo-2-phenylindol-1-ium-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)[N+]([O-])=C(c1ccccc1)C2=O
InChIInChI=1S/C17H13NO4/c1-2-22-17(20)12-8-9-13-14(10-12)18(21)15(16(13)19)11-6-4-3-5-7-11/h3-10H,2H2,1H3
InChIKeyOTXCVAVYNNGUHV-UHFFFAOYSA-N
XLogP2.69
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 1-oxido-3-oxo-2-phenylindol-1-ium-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-oxido-3-oxo-2-phenylindol-1-ium-6-carboxylate?
The IUPAC name of ethyl 1-oxido-3-oxo-2-phenylindol-1-ium-6-carboxylate (CID 2749669) is ethyl 1-oxido-3-oxo-2-phenylindol-1-ium-6-carboxylate.
What is the SMILES notation for ethyl 1-oxido-3-oxo-2-phenylindol-1-ium-6-carboxylate?
The canonical SMILES for ethyl 1-oxido-3-oxo-2-phenylindol-1-ium-6-carboxylate is CCOC(=O)c1ccc2c(c1)[N+]([O-])=C(c1ccccc1)C2=O.
What is the InChIKey of ethyl 1-oxido-3-oxo-2-phenylindol-1-ium-6-carboxylate?
The InChIKey is OTXCVAVYNNGUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c1-2-22-17(20)12-8-9-13-14(10-12)18(21)15(16(13)19)11-6-4-3-5-7-11/h3-10H,2H2,1H3.
What are the key properties of ethyl 1-oxido-3-oxo-2-phenylindol-1-ium-6-carboxylate?
ethyl 1-oxido-3-oxo-2-phenylindol-1-ium-6-carboxylate has a molecular weight of 295.29 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-oxido-3-oxo-2-phenylindol-1-ium-6-carboxylate is sourced from PubChem (CID 2749669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).