3-ethoxy-6-ethyl-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]pyridine-2-carbaldehyde

C21H22N2O4 — CID 88591958

IUPAC3-ethoxy-6-ethyl-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]pyridine-2-carbaldehyde
SMILESCCOc1c(C=O)n(C)c2cc(CC)n(CC(=O)c3ccccc3)c(=O)c12
InChIInChI=1S/C21H22N2O4/c1-4-15-11-16-19(20(27-5-2)17(13-24)22(16)3)21(26)23(15)12-18(25)14-9-7-6-8-10-14/h6-11,13H,4-5,12H2,1-3H3
InChIKeyNUEGHUWQALFIAU-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.00
Rot. Bonds7

About 3-ethoxy-6-ethyl-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]pyridine-2-carbaldehyde

3-ethoxy-6-ethyl-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]pyridine-2-carbaldehyde (PubChem CID 88591958) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 3-ethoxy-6-ethyl-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]pyridine-2-carbaldehyde.

Molecular Properties

Compound Name3-ethoxy-6-ethyl-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]pyridine-2-carbaldehyde
PubChem CID88591958
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name3-ethoxy-6-ethyl-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]pyridine-2-carbaldehyde
SMILESCCOc1c(C=O)n(C)c2cc(CC)n(CC(=O)c3ccccc3)c(=O)c12
InChIInChI=1S/C21H22N2O4/c1-4-15-11-16-19(20(27-5-2)17(13-24)22(16)3)21(26)23(15)12-18(25)14-9-7-6-8-10-14/h6-11,13H,4-5,12H2,1-3H3
InChIKeyNUEGHUWQALFIAU-UHFFFAOYSA-N
XLogP3.00
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-6-ethyl-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]pyridine-2-carbaldehyde?
The IUPAC name of 3-ethoxy-6-ethyl-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]pyridine-2-carbaldehyde (CID 88591958) is 3-ethoxy-6-ethyl-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]pyridine-2-carbaldehyde.
What is the SMILES notation for 3-ethoxy-6-ethyl-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]pyridine-2-carbaldehyde?
The canonical SMILES for 3-ethoxy-6-ethyl-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]pyridine-2-carbaldehyde is CCOc1c(C=O)n(C)c2cc(CC)n(CC(=O)c3ccccc3)c(=O)c12.
What is the InChIKey of 3-ethoxy-6-ethyl-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]pyridine-2-carbaldehyde?
The InChIKey is NUEGHUWQALFIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-4-15-11-16-19(20(27-5-2)17(13-24)22(16)3)21(26)23(15)12-18(25)14-9-7-6-8-10-14/h6-11,13H,4-5,12H2,1-3H3.
What are the key properties of 3-ethoxy-6-ethyl-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]pyridine-2-carbaldehyde?
3-ethoxy-6-ethyl-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]pyridine-2-carbaldehyde has a molecular weight of 366.42 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-6-ethyl-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]pyridine-2-carbaldehyde is sourced from PubChem (CID 88591958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).