ethyl 7-benzyl-3-(4-chlorobenzoyl)-2-phenylindolizine-1-carboxylate

C31H24ClNO3 — CID 51056238

IUPACethyl 7-benzyl-3-(4-chlorobenzoyl)-2-phenylindolizine-1-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c(C(=O)c2ccc(Cl)cc2)n2ccc(Cc3ccccc3)cc12
InChIInChI=1S/C31H24ClNO3/c1-2-36-31(35)28-26-20-22(19-21-9-5-3-6-10-21)17-18-33(26)29(27(28)23-11-7-4-8-12-23)30(34)24-13-15-25(32)16-14-24/h3-18,20H,2,19H2,1H3
InChIKeyYRWXPJBAZFBBFD-UHFFFAOYSA-N
MW493.99 g/mol
LogP7.26
Rot. Bonds7

About ethyl 7-benzyl-3-(4-chlorobenzoyl)-2-phenylindolizine-1-carboxylate

ethyl 7-benzyl-3-(4-chlorobenzoyl)-2-phenylindolizine-1-carboxylate (PubChem CID 51056238) has the molecular formula C31H24ClNO3 and a molecular weight of 493.99 g/mol. Its IUPAC name is ethyl 7-benzyl-3-(4-chlorobenzoyl)-2-phenylindolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 7-benzyl-3-(4-chlorobenzoyl)-2-phenylindolizine-1-carboxylate
PubChem CID51056238
Molecular FormulaC31H24ClNO3
Molecular Weight493.99 g/mol
Exact Mass493.14
IUPAC Nameethyl 7-benzyl-3-(4-chlorobenzoyl)-2-phenylindolizine-1-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c(C(=O)c2ccc(Cl)cc2)n2ccc(Cc3ccccc3)cc12
InChIInChI=1S/C31H24ClNO3/c1-2-36-31(35)28-26-20-22(19-21-9-5-3-6-10-21)17-18-33(26)29(27(28)23-11-7-4-8-12-23)30(34)24-13-15-25(32)16-14-24/h3-18,20H,2,19H2,1H3
InChIKeyYRWXPJBAZFBBFD-UHFFFAOYSA-N
XLogP7.26
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.99
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-benzoyl-7-benzyl-2-phenylindolizine-1-carboxylate
CID 51056237
ethyl 3-benzyl-2-phenylindolizine-1-carboxylate
CID 138982589
ethyl 3-benzoyl-2-(4-nitrophenyl)indolizine-1-carboxylate
CID 72701002
ethyl 1-benzoyl-4-benzyl-3-phenylpyrrolo[1,2-a]benzimidazole-2-carboxylate
CID 56931222
diethyl 1-benzyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate
CID 67238833
ethyl 1-benzoyl-7-methyl-2-phenylpyrrolo[1,2-a]quinoline-3-carboxylate
CID 132596236
ethyl 2-(4-chlorophenyl)-3-formylindolizine-1-carboxylate
CID 3706589
diethyl 7-(4-chlorobenzoyl)-3-(2-fluorophenyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate
CID 51056543
ethyl 4-[(4-chlorophenyl)methyl]benzoate
CID 11414671
ethyl 1-benzyl-3,4-diphenylpyrrole-2-carboxylate
CID 10915918
ethyl 3-benzoyl-2-phenylnaphtho[2,1-e]indolizine-1-carboxylate
CID 132596240
ethyl 7-(4-chlorobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 5162517

Frequently Asked Questions

What is the IUPAC name of ethyl 7-benzyl-3-(4-chlorobenzoyl)-2-phenylindolizine-1-carboxylate?
The IUPAC name of ethyl 7-benzyl-3-(4-chlorobenzoyl)-2-phenylindolizine-1-carboxylate (CID 51056238) is ethyl 7-benzyl-3-(4-chlorobenzoyl)-2-phenylindolizine-1-carboxylate.
What is the SMILES notation for ethyl 7-benzyl-3-(4-chlorobenzoyl)-2-phenylindolizine-1-carboxylate?
The canonical SMILES for ethyl 7-benzyl-3-(4-chlorobenzoyl)-2-phenylindolizine-1-carboxylate is CCOC(=O)c1c(-c2ccccc2)c(C(=O)c2ccc(Cl)cc2)n2ccc(Cc3ccccc3)cc12.
What is the InChIKey of ethyl 7-benzyl-3-(4-chlorobenzoyl)-2-phenylindolizine-1-carboxylate?
The InChIKey is YRWXPJBAZFBBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClNO3/c1-2-36-31(35)28-26-20-22(19-21-9-5-3-6-10-21)17-18-33(26)29(27(28)23-11-7-4-8-12-23)30(34)24-13-15-25(32)16-14-24/h3-18,20H,2,19H2,1H3.
What are the key properties of ethyl 7-benzyl-3-(4-chlorobenzoyl)-2-phenylindolizine-1-carboxylate?
ethyl 7-benzyl-3-(4-chlorobenzoyl)-2-phenylindolizine-1-carboxylate has a molecular weight of 493.99 g/mol, XLogP of 7.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-benzyl-3-(4-chlorobenzoyl)-2-phenylindolizine-1-carboxylate is sourced from PubChem (CID 51056238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).