ethyl 8-cyano-3-(3,4,5-trimethoxybenzoyl)indolizine-1-carboxylate

C22H20N2O6 — CID 118723959

IUPACethyl 8-cyano-3-(3,4,5-trimethoxybenzoyl)indolizine-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2cc(OC)c(OC)c(OC)c2)n2cccc(C#N)c12
InChIInChI=1S/C22H20N2O6/c1-5-30-22(26)15-11-16(24-8-6-7-13(12-23)19(15)24)20(25)14-9-17(27-2)21(29-4)18(10-14)28-3/h6-11H,5H2,1-4H3
InChIKeyDPFCZZPAPRFMEY-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.24
Rot. Bonds7

About ethyl 8-cyano-3-(3,4,5-trimethoxybenzoyl)indolizine-1-carboxylate

ethyl 8-cyano-3-(3,4,5-trimethoxybenzoyl)indolizine-1-carboxylate (PubChem CID 118723959) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is ethyl 8-cyano-3-(3,4,5-trimethoxybenzoyl)indolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 8-cyano-3-(3,4,5-trimethoxybenzoyl)indolizine-1-carboxylate
PubChem CID118723959
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Nameethyl 8-cyano-3-(3,4,5-trimethoxybenzoyl)indolizine-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2cc(OC)c(OC)c(OC)c2)n2cccc(C#N)c12
InChIInChI=1S/C22H20N2O6/c1-5-30-22(26)15-11-16(24-8-6-7-13(12-23)19(15)24)20(25)14-9-17(27-2)21(29-4)18(10-14)28-3/h6-11H,5H2,1-4H3
InChIKeyDPFCZZPAPRFMEY-UHFFFAOYSA-N
XLogP3.24
TPSA99.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-cyano-3-(3,4,5-trimethoxybenzoyl)indolizine-1-carboxylate?
The IUPAC name of ethyl 8-cyano-3-(3,4,5-trimethoxybenzoyl)indolizine-1-carboxylate (CID 118723959) is ethyl 8-cyano-3-(3,4,5-trimethoxybenzoyl)indolizine-1-carboxylate.
What is the SMILES notation for ethyl 8-cyano-3-(3,4,5-trimethoxybenzoyl)indolizine-1-carboxylate?
The canonical SMILES for ethyl 8-cyano-3-(3,4,5-trimethoxybenzoyl)indolizine-1-carboxylate is CCOC(=O)c1cc(C(=O)c2cc(OC)c(OC)c(OC)c2)n2cccc(C#N)c12.
What is the InChIKey of ethyl 8-cyano-3-(3,4,5-trimethoxybenzoyl)indolizine-1-carboxylate?
The InChIKey is DPFCZZPAPRFMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-5-30-22(26)15-11-16(24-8-6-7-13(12-23)19(15)24)20(25)14-9-17(27-2)21(29-4)18(10-14)28-3/h6-11H,5H2,1-4H3.
What are the key properties of ethyl 8-cyano-3-(3,4,5-trimethoxybenzoyl)indolizine-1-carboxylate?
ethyl 8-cyano-3-(3,4,5-trimethoxybenzoyl)indolizine-1-carboxylate has a molecular weight of 408.41 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-cyano-3-(3,4,5-trimethoxybenzoyl)indolizine-1-carboxylate is sourced from PubChem (CID 118723959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).