diethyl 3-benzoyl-7-[3-benzoyl-1,2-bis(ethoxycarbonyl)indolizin-7-yl]indolizine-1,2-dicarboxylate

C42H36N2O10 — CID 101053706

IUPACdiethyl 3-benzoyl-7-[3-benzoyl-1,2-bis(ethoxycarbonyl)indolizin-7-yl]indolizine-1,2-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c2cc(-c3ccn4c(C(=O)c5ccccc5)c(C(=O)OCC)c(C(=O)OCC)c4c3)ccn2c1C(=O)c1ccccc1
InChIInChI=1S/C42H36N2O10/c1-5-51-39(47)31-29-23-27(19-21-43(29)35(33(31)41(49)53-7-3)37(45)25-15-11-9-12-16-25)28-20-22-44-30(24-28)32(40(48)52-6-2)34(42(50)54-8-4)36(44)38(46)26-17-13-10-14-18-26/h9-24H,5-8H2,1-4H3
InChIKeyHOLCYUPXOAFSDU-UHFFFAOYSA-N
MW728.75 g/mol
LogP7.03
Rot. Bonds13

About diethyl 3-benzoyl-7-[3-benzoyl-1,2-bis(ethoxycarbonyl)indolizin-7-yl]indolizine-1,2-dicarboxylate

diethyl 3-benzoyl-7-[3-benzoyl-1,2-bis(ethoxycarbonyl)indolizin-7-yl]indolizine-1,2-dicarboxylate (PubChem CID 101053706) has the molecular formula C42H36N2O10 and a molecular weight of 728.75 g/mol. Its IUPAC name is diethyl 3-benzoyl-7-[3-benzoyl-1,2-bis(ethoxycarbonyl)indolizin-7-yl]indolizine-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-benzoyl-7-[3-benzoyl-1,2-bis(ethoxycarbonyl)indolizin-7-yl]indolizine-1,2-dicarboxylate
PubChem CID101053706
Molecular FormulaC42H36N2O10
Molecular Weight728.75 g/mol
Exact Mass728.24
IUPAC Namediethyl 3-benzoyl-7-[3-benzoyl-1,2-bis(ethoxycarbonyl)indolizin-7-yl]indolizine-1,2-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c2cc(-c3ccn4c(C(=O)c5ccccc5)c(C(=O)OCC)c(C(=O)OCC)c4c3)ccn2c1C(=O)c1ccccc1
InChIInChI=1S/C42H36N2O10/c1-5-51-39(47)31-29-23-27(19-21-43(29)35(33(31)41(49)53-7-3)37(45)25-15-11-9-12-16-25)28-20-22-44-30(24-28)32(40(48)52-6-2)34(42(50)54-8-4)36(44)38(46)26-17-13-10-14-18-26/h9-24H,5-8H2,1-4H3
InChIKeyHOLCYUPXOAFSDU-UHFFFAOYSA-N
XLogP7.03
TPSA148.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.75
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-benzoyl-7-[3-benzoyl-1,2-bis(ethoxycarbonyl)indolizin-7-yl]indolizine-1,2-dicarboxylate?
The IUPAC name of diethyl 3-benzoyl-7-[3-benzoyl-1,2-bis(ethoxycarbonyl)indolizin-7-yl]indolizine-1,2-dicarboxylate (CID 101053706) is diethyl 3-benzoyl-7-[3-benzoyl-1,2-bis(ethoxycarbonyl)indolizin-7-yl]indolizine-1,2-dicarboxylate.
What is the SMILES notation for diethyl 3-benzoyl-7-[3-benzoyl-1,2-bis(ethoxycarbonyl)indolizin-7-yl]indolizine-1,2-dicarboxylate?
The canonical SMILES for diethyl 3-benzoyl-7-[3-benzoyl-1,2-bis(ethoxycarbonyl)indolizin-7-yl]indolizine-1,2-dicarboxylate is CCOC(=O)c1c(C(=O)OCC)c2cc(-c3ccn4c(C(=O)c5ccccc5)c(C(=O)OCC)c(C(=O)OCC)c4c3)ccn2c1C(=O)c1ccccc1.
What is the InChIKey of diethyl 3-benzoyl-7-[3-benzoyl-1,2-bis(ethoxycarbonyl)indolizin-7-yl]indolizine-1,2-dicarboxylate?
The InChIKey is HOLCYUPXOAFSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N2O10/c1-5-51-39(47)31-29-23-27(19-21-43(29)35(33(31)41(49)53-7-3)37(45)25-15-11-9-12-16-25)28-20-22-44-30(24-28)32(40(48)52-6-2)34(42(50)54-8-4)36(44)38(46)26-17-13-10-14-18-26/h9-24H,5-8H2,1-4H3.
What are the key properties of diethyl 3-benzoyl-7-[3-benzoyl-1,2-bis(ethoxycarbonyl)indolizin-7-yl]indolizine-1,2-dicarboxylate?
diethyl 3-benzoyl-7-[3-benzoyl-1,2-bis(ethoxycarbonyl)indolizin-7-yl]indolizine-1,2-dicarboxylate has a molecular weight of 728.75 g/mol, XLogP of 7.03, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-benzoyl-7-[3-benzoyl-1,2-bis(ethoxycarbonyl)indolizin-7-yl]indolizine-1,2-dicarboxylate is sourced from PubChem (CID 101053706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).