2-(5-tert-butyl-2-methoxyphenyl)-6-methylindolizine-3-carbaldehyde

C21H23NO2 — CID 3696407

IUPAC2-(5-tert-butyl-2-methoxyphenyl)-6-methylindolizine-3-carbaldehyde
SMILESCOc1ccc(C(C)(C)C)cc1-c1cc2ccc(C)cn2c1C=O
InChIInChI=1S/C21H23NO2/c1-14-6-8-16-11-17(19(13-23)22(16)12-14)18-10-15(21(2,3)4)7-9-20(18)24-5/h6-13H,1-5H3
InChIKeyYEOKZHCFKJDSHZ-UHFFFAOYSA-N
MW321.42 g/mol
LogP5.03
Rot. Bonds3

About 2-(5-tert-butyl-2-methoxyphenyl)-6-methylindolizine-3-carbaldehyde

2-(5-tert-butyl-2-methoxyphenyl)-6-methylindolizine-3-carbaldehyde (PubChem CID 3696407) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-(5-tert-butyl-2-methoxyphenyl)-6-methylindolizine-3-carbaldehyde.

Molecular Properties

Compound Name2-(5-tert-butyl-2-methoxyphenyl)-6-methylindolizine-3-carbaldehyde
PubChem CID3696407
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name2-(5-tert-butyl-2-methoxyphenyl)-6-methylindolizine-3-carbaldehyde
SMILESCOc1ccc(C(C)(C)C)cc1-c1cc2ccc(C)cn2c1C=O
InChIInChI=1S/C21H23NO2/c1-14-6-8-16-11-17(19(13-23)22(16)12-14)18-10-15(21(2,3)4)7-9-20(18)24-5/h6-13H,1-5H3
InChIKeyYEOKZHCFKJDSHZ-UHFFFAOYSA-N
XLogP5.03
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.42
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromo-2-methoxyphenyl)-6-methylindolizine-3-carbaldehyde
CID 3814349
2-(2,5-dichloro-4-methoxyphenyl)-6-methylindolizine-3-carbaldehyde
CID 5196502
2-(5-butan-2-yl-2-ethoxyphenyl)-6-methylindolizine-3-carbaldehyde
CID 3743969
2-(2-ethoxy-5-octylphenyl)-6-methylindolizine-3-carbaldehyde
CID 3691811
6-methyl-2-(5-nitro-2-phenylmethoxyphenyl)indolizine-3-carbaldehyde
CID 3580229
4-(5-tert-butyl-2-methoxyphenyl)benzaldehyde
CID 83663000
2-(3-tert-butyl-4-methoxyphenyl)indolizine-3-carbaldehyde
CID 3651046
2-(5-chloro-2-methoxy-4-methylphenyl)-7-methylindolizine-3-carbaldehyde
CID 3733875
6-ethyl-2-(4-methoxy-3-propan-2-ylphenyl)indolizine-3-carbaldehyde
CID 3696408
6-ethyl-2-(4-methoxy-3,5-dimethylphenyl)indolizine-3-carbaldehyde
CID 4314891
2-(3-chloro-4-methoxyphenyl)-7-methylindolizine-3-carbaldehyde
CID 3697846
2-(3,5-ditert-butyl-4-ethoxyphenyl)-6-ethylindolizine-3-carbaldehyde
CID 3773979

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-2-methoxyphenyl)-6-methylindolizine-3-carbaldehyde?
The IUPAC name of 2-(5-tert-butyl-2-methoxyphenyl)-6-methylindolizine-3-carbaldehyde (CID 3696407) is 2-(5-tert-butyl-2-methoxyphenyl)-6-methylindolizine-3-carbaldehyde.
What is the SMILES notation for 2-(5-tert-butyl-2-methoxyphenyl)-6-methylindolizine-3-carbaldehyde?
The canonical SMILES for 2-(5-tert-butyl-2-methoxyphenyl)-6-methylindolizine-3-carbaldehyde is COc1ccc(C(C)(C)C)cc1-c1cc2ccc(C)cn2c1C=O.
What is the InChIKey of 2-(5-tert-butyl-2-methoxyphenyl)-6-methylindolizine-3-carbaldehyde?
The InChIKey is YEOKZHCFKJDSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-14-6-8-16-11-17(19(13-23)22(16)12-14)18-10-15(21(2,3)4)7-9-20(18)24-5/h6-13H,1-5H3.
What are the key properties of 2-(5-tert-butyl-2-methoxyphenyl)-6-methylindolizine-3-carbaldehyde?
2-(5-tert-butyl-2-methoxyphenyl)-6-methylindolizine-3-carbaldehyde has a molecular weight of 321.42 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-2-methoxyphenyl)-6-methylindolizine-3-carbaldehyde is sourced from PubChem (CID 3696407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).