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

C28H22N4O8 — CID 102391608

IUPACdimethyl 3-cyano-7-[3-cyano-1,2-bis(ethoxycarbonyl)indolizin-7-yl]indolizine-1,2-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c2cc(-c3ccn4c(C#N)c(C(=O)OC)c(C(=O)OC)c4c3)ccn2c1C#N
InChIInChI=1S/C28H22N4O8/c1-5-39-27(35)22-18-12-16(8-10-32(18)20(14-30)24(22)28(36)40-6-2)15-7-9-31-17(11-15)21(25(33)37-3)23(19(31)13-29)26(34)38-4/h7-12H,5-6H2,1-4H3
InChIKeyROALURWZOYQATB-UHFFFAOYSA-N
MW542.50 g/mol
LogP3.53
Rot. Bonds7

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

dimethyl 3-cyano-7-[3-cyano-1,2-bis(ethoxycarbonyl)indolizin-7-yl]indolizine-1,2-dicarboxylate (PubChem CID 102391608) has the molecular formula C28H22N4O8 and a molecular weight of 542.50 g/mol. Its IUPAC name is dimethyl 3-cyano-7-[3-cyano-1,2-bis(ethoxycarbonyl)indolizin-7-yl]indolizine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-cyano-7-[3-cyano-1,2-bis(ethoxycarbonyl)indolizin-7-yl]indolizine-1,2-dicarboxylate
PubChem CID102391608
Molecular FormulaC28H22N4O8
Molecular Weight542.50 g/mol
Exact Mass542.14
IUPAC Namedimethyl 3-cyano-7-[3-cyano-1,2-bis(ethoxycarbonyl)indolizin-7-yl]indolizine-1,2-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c2cc(-c3ccn4c(C#N)c(C(=O)OC)c(C(=O)OC)c4c3)ccn2c1C#N
InChIInChI=1S/C28H22N4O8/c1-5-39-27(35)22-18-12-16(8-10-32(18)20(14-30)24(22)28(36)40-6-2)15-7-9-31-17(11-15)21(25(33)37-3)23(19(31)13-29)26(34)38-4/h7-12H,5-6H2,1-4H3
InChIKeyROALURWZOYQATB-UHFFFAOYSA-N
XLogP3.53
TPSA161.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.50
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze dimethyl 3-cyano-7-[3-cyano-1,2-bis(ethoxycarbonyl)indolizin-7-yl]indolizine-1,2-dicarboxylate with MolForge

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Related Compounds

ethyl 3-cyano-2-ethyl-7-methylindolizine-1-carboxylate
CID 86231081
ethyl 3-cyano-2-ethylindolizine-1-carboxylate
CID 86231080
ethyl 2-(3-chlorophenyl)-3-cyanoindolizine-1-carboxylate
CID 72701127
ethyl 4-cyano-2,6-dimethylbenzoate
CID 134614514
ethyl 5-cyano-2-methylsulfanylpyrazolo[1,5-a]pyridine-3-carboxylate
CID 14268754
2-O-ethyl 1-O-methyl 3-cyanobenzene-1,2-dicarboxylate
CID 91882348
ethyl 3-cyano-4-oxo-2-(pyridin-2-ylmethylamino)quinolizine-1-carboxylate
CID 14852386
ethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethylbenzoate
CID 14570140
ethyl 4-cyano-2,6-diethylbenzoate
CID 134614516
3-O-ethyl 1-O-methyl imidazo[1,5-a]pyridine-1,3-dicarboxylate
CID 116984154
ethyl 2,6-diamino-3-cyanobenzoate
CID 134651442
ethyl 2-cyano-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 167282931

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-cyano-7-[3-cyano-1,2-bis(ethoxycarbonyl)indolizin-7-yl]indolizine-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-cyano-7-[3-cyano-1,2-bis(ethoxycarbonyl)indolizin-7-yl]indolizine-1,2-dicarboxylate (CID 102391608) is dimethyl 3-cyano-7-[3-cyano-1,2-bis(ethoxycarbonyl)indolizin-7-yl]indolizine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-cyano-7-[3-cyano-1,2-bis(ethoxycarbonyl)indolizin-7-yl]indolizine-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-cyano-7-[3-cyano-1,2-bis(ethoxycarbonyl)indolizin-7-yl]indolizine-1,2-dicarboxylate is CCOC(=O)c1c(C(=O)OCC)c2cc(-c3ccn4c(C#N)c(C(=O)OC)c(C(=O)OC)c4c3)ccn2c1C#N.
What is the InChIKey of dimethyl 3-cyano-7-[3-cyano-1,2-bis(ethoxycarbonyl)indolizin-7-yl]indolizine-1,2-dicarboxylate?
The InChIKey is ROALURWZOYQATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O8/c1-5-39-27(35)22-18-12-16(8-10-32(18)20(14-30)24(22)28(36)40-6-2)15-7-9-31-17(11-15)21(25(33)37-3)23(19(31)13-29)26(34)38-4/h7-12H,5-6H2,1-4H3.
What are the key properties of dimethyl 3-cyano-7-[3-cyano-1,2-bis(ethoxycarbonyl)indolizin-7-yl]indolizine-1,2-dicarboxylate?
dimethyl 3-cyano-7-[3-cyano-1,2-bis(ethoxycarbonyl)indolizin-7-yl]indolizine-1,2-dicarboxylate has a molecular weight of 542.50 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-cyano-7-[3-cyano-1,2-bis(ethoxycarbonyl)indolizin-7-yl]indolizine-1,2-dicarboxylate is sourced from PubChem (CID 102391608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).