ethyl 4-[3-(2,4-dichloropyridine-3-carbonyl)-2-methylindolizin-1-yl]benzoate

C24H18Cl2N2O3 — CID 121472936

IUPACethyl 4-[3-(2,4-dichloropyridine-3-carbonyl)-2-methylindolizin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c(C)c(C(=O)c3c(Cl)ccnc3Cl)n3ccccc23)cc1
InChIInChI=1S/C24H18Cl2N2O3/c1-3-31-24(30)16-9-7-15(8-10-16)19-14(2)21(28-13-5-4-6-18(19)28)22(29)20-17(25)11-12-27-23(20)26/h4-13H,3H2,1-2H3
InChIKeyQWVOGDJIXQLPMD-UHFFFAOYSA-N
MW453.33 g/mol
LogP6.02
Rot. Bonds5

About ethyl 4-[3-(2,4-dichloropyridine-3-carbonyl)-2-methylindolizin-1-yl]benzoate

ethyl 4-[3-(2,4-dichloropyridine-3-carbonyl)-2-methylindolizin-1-yl]benzoate (PubChem CID 121472936) has the molecular formula C24H18Cl2N2O3 and a molecular weight of 453.33 g/mol. Its IUPAC name is ethyl 4-[3-(2,4-dichloropyridine-3-carbonyl)-2-methylindolizin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(2,4-dichloropyridine-3-carbonyl)-2-methylindolizin-1-yl]benzoate
PubChem CID121472936
Molecular FormulaC24H18Cl2N2O3
Molecular Weight453.33 g/mol
Exact Mass452.07
IUPAC Nameethyl 4-[3-(2,4-dichloropyridine-3-carbonyl)-2-methylindolizin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c(C)c(C(=O)c3c(Cl)ccnc3Cl)n3ccccc23)cc1
InChIInChI=1S/C24H18Cl2N2O3/c1-3-31-24(30)16-9-7-15(8-10-16)19-14(2)21(28-13-5-4-6-18(19)28)22(29)20-17(25)11-12-27-23(20)26/h4-13H,3H2,1-2H3
InChIKeyQWVOGDJIXQLPMD-UHFFFAOYSA-N
XLogP6.02
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.33
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-chlorophenyl)-3-formylindolizine-1-carboxylate
CID 3706589
ethyl 7,12-dioxonaphtho[2,3-a]indolizine-6-carboxylate
CID 12067041
ethyl 4-benzoyl-2-chloropyridine-3-carboxylate
CID 15850395
2-amino-5-[1-[4-[2-[2-[2-[2-[4-[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-methylindolizine-3-carbonyl]benzoic acid
CID 87261268
4-[3-(2,6-dichlorobenzoyl)-2-methylindolizin-1-yl]-3-fluorobenzoic acid
CID 121472785
ethyl 3-benzoyl-2-(4-nitrophenyl)indolizine-1-carboxylate
CID 72701002
ethyl 3-benzyl-2-phenylindolizine-1-carboxylate
CID 138982589
ethyl 3-formyl-2-pyridin-4-ylindolizine-1-carboxylate
CID 4564483
ethyl 3-formyl-2-(4-phenylphenyl)indolizine-1-carboxylate
CID 3261748
ethyl 2,5-dichloro-4-(4-ethoxycarbonylphenyl)thiophene-3-carboxylate
CID 102280305
ethyl 5-methyl-6,8-diphenylindolizine-7-carboxylate
CID 71764017
methyl 4-[3-[2-chloro-6-(trifluoromethylsulfonyl)benzoyl]-2-methylindolizin-1-yl]-3-fluorobenzoate
CID 121472930

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2,4-dichloropyridine-3-carbonyl)-2-methylindolizin-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-(2,4-dichloropyridine-3-carbonyl)-2-methylindolizin-1-yl]benzoate (CID 121472936) is ethyl 4-[3-(2,4-dichloropyridine-3-carbonyl)-2-methylindolizin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-(2,4-dichloropyridine-3-carbonyl)-2-methylindolizin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-(2,4-dichloropyridine-3-carbonyl)-2-methylindolizin-1-yl]benzoate is CCOC(=O)c1ccc(-c2c(C)c(C(=O)c3c(Cl)ccnc3Cl)n3ccccc23)cc1.
What is the InChIKey of ethyl 4-[3-(2,4-dichloropyridine-3-carbonyl)-2-methylindolizin-1-yl]benzoate?
The InChIKey is QWVOGDJIXQLPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N2O3/c1-3-31-24(30)16-9-7-15(8-10-16)19-14(2)21(28-13-5-4-6-18(19)28)22(29)20-17(25)11-12-27-23(20)26/h4-13H,3H2,1-2H3.
What are the key properties of ethyl 4-[3-(2,4-dichloropyridine-3-carbonyl)-2-methylindolizin-1-yl]benzoate?
ethyl 4-[3-(2,4-dichloropyridine-3-carbonyl)-2-methylindolizin-1-yl]benzoate has a molecular weight of 453.33 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2,4-dichloropyridine-3-carbonyl)-2-methylindolizin-1-yl]benzoate is sourced from PubChem (CID 121472936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).