ethyl 2-(2-chloro-5-methylphenyl)-3-formylindolizine-1-carboxylate

C19H16ClNO3 — CID 3839129

IUPACethyl 2-(2-chloro-5-methylphenyl)-3-formylindolizine-1-carboxylate
SMILESCCOC(=O)c1c(-c2cc(C)ccc2Cl)c(C=O)n2ccccc12
InChIInChI=1S/C19H16ClNO3/c1-3-24-19(23)18-15-6-4-5-9-21(15)16(11-22)17(18)13-10-12(2)7-8-14(13)20/h4-11H,3H2,1-2H3
InChIKeyHHPUDDDLCVMDIC-UHFFFAOYSA-N
MW341.79 g/mol
LogP4.56
Rot. Bonds4

About ethyl 2-(2-chloro-5-methylphenyl)-3-formylindolizine-1-carboxylate

ethyl 2-(2-chloro-5-methylphenyl)-3-formylindolizine-1-carboxylate (PubChem CID 3839129) has the molecular formula C19H16ClNO3 and a molecular weight of 341.79 g/mol. Its IUPAC name is ethyl 2-(2-chloro-5-methylphenyl)-3-formylindolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-chloro-5-methylphenyl)-3-formylindolizine-1-carboxylate
PubChem CID3839129
Molecular FormulaC19H16ClNO3
Molecular Weight341.79 g/mol
Exact Mass341.08
IUPAC Nameethyl 2-(2-chloro-5-methylphenyl)-3-formylindolizine-1-carboxylate
SMILESCCOC(=O)c1c(-c2cc(C)ccc2Cl)c(C=O)n2ccccc12
InChIInChI=1S/C19H16ClNO3/c1-3-24-19(23)18-15-6-4-5-9-21(15)16(11-22)17(18)13-10-12(2)7-8-14(13)20/h4-11H,3H2,1-2H3
InChIKeyHHPUDDDLCVMDIC-UHFFFAOYSA-N
XLogP4.56
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-chlorophenyl)-3-formylindolizine-1-carboxylate
CID 3700050
ethyl 2-(2-bromo-5-methylphenyl)-3-formylindolizine-1-carboxylate
CID 3788473
ethyl 2-(2,4-dichlorophenyl)-3-formylindolizine-1-carboxylate
CID 3816336
ethyl 2-(5-chloro-2,4-dimethoxyphenyl)-3-formylindolizine-1-carboxylate
CID 3338828
ethyl 2-(4-chlorophenyl)-3-formylindolizine-1-carboxylate
CID 3706589
ethyl 2-(4-ethoxy-2-methylphenyl)-3-formylindolizine-1-carboxylate
CID 3830704
ethyl 3-formyl-2-(4-phenylphenyl)indolizine-1-carboxylate
CID 3261748
ethyl 2-(5-chloro-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate
CID 3697203
ethyl 3-formyl-2-pyridin-4-ylindolizine-1-carboxylate
CID 4564483
ethyl 2-(5-tert-butyl-2-ethoxyphenyl)-3-formylindolizine-1-carboxylate
CID 3400670
ethyl 2-(4,5-dimethyl-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate
CID 3559256
ethyl 2-(5-fluoro-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate
CID 3828987

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloro-5-methylphenyl)-3-formylindolizine-1-carboxylate?
The IUPAC name of ethyl 2-(2-chloro-5-methylphenyl)-3-formylindolizine-1-carboxylate (CID 3839129) is ethyl 2-(2-chloro-5-methylphenyl)-3-formylindolizine-1-carboxylate.
What is the SMILES notation for ethyl 2-(2-chloro-5-methylphenyl)-3-formylindolizine-1-carboxylate?
The canonical SMILES for ethyl 2-(2-chloro-5-methylphenyl)-3-formylindolizine-1-carboxylate is CCOC(=O)c1c(-c2cc(C)ccc2Cl)c(C=O)n2ccccc12.
What is the InChIKey of ethyl 2-(2-chloro-5-methylphenyl)-3-formylindolizine-1-carboxylate?
The InChIKey is HHPUDDDLCVMDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO3/c1-3-24-19(23)18-15-6-4-5-9-21(15)16(11-22)17(18)13-10-12(2)7-8-14(13)20/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 2-(2-chloro-5-methylphenyl)-3-formylindolizine-1-carboxylate?
ethyl 2-(2-chloro-5-methylphenyl)-3-formylindolizine-1-carboxylate has a molecular weight of 341.79 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloro-5-methylphenyl)-3-formylindolizine-1-carboxylate is sourced from PubChem (CID 3839129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).