2-(3-butan-2-yl-4-ethoxyphenyl)-8-methylindolizine-3-carbaldehyde

C22H25NO2 — CID 5195486

IUPAC2-(3-butan-2-yl-4-ethoxyphenyl)-8-methylindolizine-3-carbaldehyde
SMILESCCOc1ccc(-c2cc3c(C)cccn3c2C=O)cc1C(C)CC
InChIInChI=1S/C22H25NO2/c1-5-15(3)18-12-17(9-10-22(18)25-6-2)19-13-20-16(4)8-7-11-23(20)21(19)14-24/h7-15H,5-6H2,1-4H3
InChIKeyKHMLEEIVRYIYBW-UHFFFAOYSA-N
MW335.45 g/mol
LogP5.64
Rot. Bonds6

About 2-(3-butan-2-yl-4-ethoxyphenyl)-8-methylindolizine-3-carbaldehyde

2-(3-butan-2-yl-4-ethoxyphenyl)-8-methylindolizine-3-carbaldehyde (PubChem CID 5195486) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-(3-butan-2-yl-4-ethoxyphenyl)-8-methylindolizine-3-carbaldehyde.

Molecular Properties

Compound Name2-(3-butan-2-yl-4-ethoxyphenyl)-8-methylindolizine-3-carbaldehyde
PubChem CID5195486
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name2-(3-butan-2-yl-4-ethoxyphenyl)-8-methylindolizine-3-carbaldehyde
SMILESCCOc1ccc(-c2cc3c(C)cccn3c2C=O)cc1C(C)CC
InChIInChI=1S/C22H25NO2/c1-5-15(3)18-12-17(9-10-22(18)25-6-2)19-13-20-16(4)8-7-11-23(20)21(19)14-24/h7-15H,5-6H2,1-4H3
InChIKeyKHMLEEIVRYIYBW-UHFFFAOYSA-N
XLogP5.64
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.45
LogP ≤ 55.64
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-(2-ethoxy-5-propan-2-ylphenyl)-8-methylindolizine-3-carbaldehyde
CID 3590474
2-(3-chloro-4-phenylmethoxyphenyl)-8-methylindolizine-3-carbaldehyde
CID 3697340
2-(5-butan-2-yl-2-phenylmethoxyphenyl)-8-methylindolizine-3-carbaldehyde
CID 3719157
8-methyl-2-(4-phenylphenyl)indolizine-3-carbaldehyde
CID 3837530
2-(4-fluorophenyl)-8-methylindolizine-3-carbaldehyde
CID 3552647
2-(4-chlorophenyl)-8-methylindolizine-3-carbaldehyde
CID 3403096
2-(4-tert-butylphenyl)-8-methylindolizine-3-carbaldehyde
CID 3836029
2-(3,5-dimethyl-4-phenylmethoxyphenyl)-8-methylindolizine-3-carbaldehyde
CID 3796993
2-(4-methoxynaphthalen-1-yl)-8-methylindolizine-3-carbaldehyde
CID 3805664
3-[(2R)-butan-2-yl]-4-ethoxybenzaldehyde
CID 86324040
8-methyl-2-(2,4,6-trimethylphenyl)indolizine-3-carbaldehyde
CID 3451142
2-(2,5-dimethylthiophen-3-yl)-8-methylindolizine-3-carbaldehyde
CID 3613512

Frequently Asked Questions

What is the IUPAC name of 2-(3-butan-2-yl-4-ethoxyphenyl)-8-methylindolizine-3-carbaldehyde?
The IUPAC name of 2-(3-butan-2-yl-4-ethoxyphenyl)-8-methylindolizine-3-carbaldehyde (CID 5195486) is 2-(3-butan-2-yl-4-ethoxyphenyl)-8-methylindolizine-3-carbaldehyde.
What is the SMILES notation for 2-(3-butan-2-yl-4-ethoxyphenyl)-8-methylindolizine-3-carbaldehyde?
The canonical SMILES for 2-(3-butan-2-yl-4-ethoxyphenyl)-8-methylindolizine-3-carbaldehyde is CCOc1ccc(-c2cc3c(C)cccn3c2C=O)cc1C(C)CC.
What is the InChIKey of 2-(3-butan-2-yl-4-ethoxyphenyl)-8-methylindolizine-3-carbaldehyde?
The InChIKey is KHMLEEIVRYIYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2/c1-5-15(3)18-12-17(9-10-22(18)25-6-2)19-13-20-16(4)8-7-11-23(20)21(19)14-24/h7-15H,5-6H2,1-4H3.
What are the key properties of 2-(3-butan-2-yl-4-ethoxyphenyl)-8-methylindolizine-3-carbaldehyde?
2-(3-butan-2-yl-4-ethoxyphenyl)-8-methylindolizine-3-carbaldehyde has a molecular weight of 335.45 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butan-2-yl-4-ethoxyphenyl)-8-methylindolizine-3-carbaldehyde is sourced from PubChem (CID 5195486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).