ethyl 3-benzoyl-7-benzyl-2-phenylindolizine-1-carboxylate

C31H25NO3 — CID 51056237

IUPACethyl 3-benzoyl-7-benzyl-2-phenylindolizine-1-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c(C(=O)c2ccccc2)n2ccc(Cc3ccccc3)cc12
InChIInChI=1S/C31H25NO3/c1-2-35-31(34)28-26-21-23(20-22-12-6-3-7-13-22)18-19-32(26)29(27(28)24-14-8-4-9-15-24)30(33)25-16-10-5-11-17-25/h3-19,21H,2,20H2,1H3
InChIKeyCRTKYLZAKSPZAY-UHFFFAOYSA-N
MW459.55 g/mol
LogP6.60
Rot. Bonds7

About ethyl 3-benzoyl-7-benzyl-2-phenylindolizine-1-carboxylate

ethyl 3-benzoyl-7-benzyl-2-phenylindolizine-1-carboxylate (PubChem CID 51056237) has the molecular formula C31H25NO3 and a molecular weight of 459.55 g/mol. Its IUPAC name is ethyl 3-benzoyl-7-benzyl-2-phenylindolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzoyl-7-benzyl-2-phenylindolizine-1-carboxylate
PubChem CID51056237
Molecular FormulaC31H25NO3
Molecular Weight459.55 g/mol
Exact Mass459.18
IUPAC Nameethyl 3-benzoyl-7-benzyl-2-phenylindolizine-1-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c(C(=O)c2ccccc2)n2ccc(Cc3ccccc3)cc12
InChIInChI=1S/C31H25NO3/c1-2-35-31(34)28-26-21-23(20-22-12-6-3-7-13-22)18-19-32(26)29(27(28)24-14-8-4-9-15-24)30(33)25-16-10-5-11-17-25/h3-19,21H,2,20H2,1H3
InChIKeyCRTKYLZAKSPZAY-UHFFFAOYSA-N
XLogP6.60
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 7-benzyl-3-(4-chlorobenzoyl)-2-phenylindolizine-1-carboxylate
CID 51056238
ethyl 3-benzoyl-2-(4-nitrophenyl)indolizine-1-carboxylate
CID 72701002
ethyl 1-benzoyl-7-methyl-2-phenylpyrrolo[1,2-a]quinoline-3-carboxylate
CID 132596236
ethyl 3-benzyl-2-phenylindolizine-1-carboxylate
CID 138982589
ethyl 1-benzoyl-4-benzyl-3-phenylpyrrolo[1,2-a]benzimidazole-2-carboxylate
CID 56931222
ethyl 3-benzoyl-2-phenylnaphtho[2,1-e]indolizine-1-carboxylate
CID 132596240
ethyl 1-benzoyl-2-(4-methoxyphenyl)pyrrolo[1,2-a]quinoline-3-carboxylate
CID 132596232
diethyl 1-benzyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate
CID 67238833
diethyl 1,5-dimethyl-3-phenylpyrrole-2,4-dicarboxylate
CID 66570713
ethyl 3-benzoyl-4-formyl-2-phenylpyrrolo[1,2-a]quinoline-1-carboxylate
CID 102460014
ethyl 3-benzoyl-2-methylindolizine-8-carboxylate
CID 15562899
diethyl 7-methyl-2-phenacylsulfanylindolizine-1,3-dicarboxylate
CID 14708955

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzoyl-7-benzyl-2-phenylindolizine-1-carboxylate?
The IUPAC name of ethyl 3-benzoyl-7-benzyl-2-phenylindolizine-1-carboxylate (CID 51056237) is ethyl 3-benzoyl-7-benzyl-2-phenylindolizine-1-carboxylate.
What is the SMILES notation for ethyl 3-benzoyl-7-benzyl-2-phenylindolizine-1-carboxylate?
The canonical SMILES for ethyl 3-benzoyl-7-benzyl-2-phenylindolizine-1-carboxylate is CCOC(=O)c1c(-c2ccccc2)c(C(=O)c2ccccc2)n2ccc(Cc3ccccc3)cc12.
What is the InChIKey of ethyl 3-benzoyl-7-benzyl-2-phenylindolizine-1-carboxylate?
The InChIKey is CRTKYLZAKSPZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25NO3/c1-2-35-31(34)28-26-21-23(20-22-12-6-3-7-13-22)18-19-32(26)29(27(28)24-14-8-4-9-15-24)30(33)25-16-10-5-11-17-25/h3-19,21H,2,20H2,1H3.
What are the key properties of ethyl 3-benzoyl-7-benzyl-2-phenylindolizine-1-carboxylate?
ethyl 3-benzoyl-7-benzyl-2-phenylindolizine-1-carboxylate has a molecular weight of 459.55 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzoyl-7-benzyl-2-phenylindolizine-1-carboxylate is sourced from PubChem (CID 51056237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).