3-ethoxy-6-ethyl-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid

C20H20N2O5 — CID 121275278

IUPAC3-ethoxy-6-ethyl-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid
SMILESCCOc1c(C(=O)O)[nH]c2cc(CC)n(CC(=O)c3ccccc3)c(=O)c12
InChIInChI=1S/C20H20N2O5/c1-3-13-10-14-16(18(27-4-2)17(21-14)20(25)26)19(24)22(13)11-15(23)12-8-6-5-7-9-12/h5-10,21H,3-4,11H2,1-2H3,(H,25,26)
InChIKeyLOCIKVHSHBUXHM-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.87
Rot. Bonds7

About 3-ethoxy-6-ethyl-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid

3-ethoxy-6-ethyl-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid (PubChem CID 121275278) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 3-ethoxy-6-ethyl-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-6-ethyl-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid
PubChem CID121275278
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name3-ethoxy-6-ethyl-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid
SMILESCCOc1c(C(=O)O)[nH]c2cc(CC)n(CC(=O)c3ccccc3)c(=O)c12
InChIInChI=1S/C20H20N2O5/c1-3-13-10-14-16(18(27-4-2)17(21-14)20(25)26)19(24)22(13)11-15(23)12-8-6-5-7-9-12/h5-10,21H,3-4,11H2,1-2H3,(H,25,26)
InChIKeyLOCIKVHSHBUXHM-UHFFFAOYSA-N
XLogP2.87
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-6-ethyl-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid?
The IUPAC name of 3-ethoxy-6-ethyl-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid (CID 121275278) is 3-ethoxy-6-ethyl-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-ethoxy-6-ethyl-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid?
The canonical SMILES for 3-ethoxy-6-ethyl-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid is CCOc1c(C(=O)O)[nH]c2cc(CC)n(CC(=O)c3ccccc3)c(=O)c12.
What is the InChIKey of 3-ethoxy-6-ethyl-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid?
The InChIKey is LOCIKVHSHBUXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-3-13-10-14-16(18(27-4-2)17(21-14)20(25)26)19(24)22(13)11-15(23)12-8-6-5-7-9-12/h5-10,21H,3-4,11H2,1-2H3,(H,25,26).
What are the key properties of 3-ethoxy-6-ethyl-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid?
3-ethoxy-6-ethyl-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid has a molecular weight of 368.39 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-6-ethyl-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid is sourced from PubChem (CID 121275278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).