2-(2-ethoxy-5-propan-2-ylphenyl)-8-methylindolizine-3-carbaldehyde

C21H23NO2 — CID 3590474

IUPAC2-(2-ethoxy-5-propan-2-ylphenyl)-8-methylindolizine-3-carbaldehyde
SMILESCCOc1ccc(C(C)C)cc1-c1cc2c(C)cccn2c1C=O
InChIInChI=1S/C21H23NO2/c1-5-24-21-9-8-16(14(2)3)11-18(21)17-12-19-15(4)7-6-10-22(19)20(17)13-23/h6-14H,5H2,1-4H3
InChIKeyMZQUEZJDBQBKKD-UHFFFAOYSA-N
MW321.42 g/mol
LogP5.25
Rot. Bonds5

About 2-(2-ethoxy-5-propan-2-ylphenyl)-8-methylindolizine-3-carbaldehyde

2-(2-ethoxy-5-propan-2-ylphenyl)-8-methylindolizine-3-carbaldehyde (PubChem CID 3590474) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-(2-ethoxy-5-propan-2-ylphenyl)-8-methylindolizine-3-carbaldehyde.

Molecular Properties

Compound Name2-(2-ethoxy-5-propan-2-ylphenyl)-8-methylindolizine-3-carbaldehyde
PubChem CID3590474
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name2-(2-ethoxy-5-propan-2-ylphenyl)-8-methylindolizine-3-carbaldehyde
SMILESCCOc1ccc(C(C)C)cc1-c1cc2c(C)cccn2c1C=O
InChIInChI=1S/C21H23NO2/c1-5-24-21-9-8-16(14(2)3)11-18(21)17-12-19-15(4)7-6-10-22(19)20(17)13-23/h6-14H,5H2,1-4H3
InChIKeyMZQUEZJDBQBKKD-UHFFFAOYSA-N
XLogP5.25
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.42
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxy-5-propan-2-ylphenyl)-8-methylindolizine-3-carbaldehyde?
The IUPAC name of 2-(2-ethoxy-5-propan-2-ylphenyl)-8-methylindolizine-3-carbaldehyde (CID 3590474) is 2-(2-ethoxy-5-propan-2-ylphenyl)-8-methylindolizine-3-carbaldehyde.
What is the SMILES notation for 2-(2-ethoxy-5-propan-2-ylphenyl)-8-methylindolizine-3-carbaldehyde?
The canonical SMILES for 2-(2-ethoxy-5-propan-2-ylphenyl)-8-methylindolizine-3-carbaldehyde is CCOc1ccc(C(C)C)cc1-c1cc2c(C)cccn2c1C=O.
What is the InChIKey of 2-(2-ethoxy-5-propan-2-ylphenyl)-8-methylindolizine-3-carbaldehyde?
The InChIKey is MZQUEZJDBQBKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-5-24-21-9-8-16(14(2)3)11-18(21)17-12-19-15(4)7-6-10-22(19)20(17)13-23/h6-14H,5H2,1-4H3.
What are the key properties of 2-(2-ethoxy-5-propan-2-ylphenyl)-8-methylindolizine-3-carbaldehyde?
2-(2-ethoxy-5-propan-2-ylphenyl)-8-methylindolizine-3-carbaldehyde has a molecular weight of 321.42 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxy-5-propan-2-ylphenyl)-8-methylindolizine-3-carbaldehyde is sourced from PubChem (CID 3590474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).