diethyl 2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydropyrrolizine]-1',2'-dicarboxylate

C20H22N2O5 — CID 171349176

IUPACdiethyl 2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydropyrrolizine]-1',2'-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C2(C(=O)Nc3ccccc32)N2CCCC12
InChIInChI=1S/C20H22N2O5/c1-3-26-17(23)15-14-10-7-11-22(14)20(16(15)18(24)27-4-2)12-8-5-6-9-13(12)21-19(20)25/h5-6,8-9,14H,3-4,7,10-11H2,1-2H3,(H,21,25)
InChIKeyUBOFPIMVUUAMQU-UHFFFAOYSA-N
MW370.41 g/mol
LogP1.73
Rot. Bonds4

About diethyl 2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydropyrrolizine]-1',2'-dicarboxylate

diethyl 2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydropyrrolizine]-1',2'-dicarboxylate (PubChem CID 171349176) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is diethyl 2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydropyrrolizine]-1',2'-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydropyrrolizine]-1',2'-dicarboxylate
PubChem CID171349176
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Namediethyl 2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydropyrrolizine]-1',2'-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C2(C(=O)Nc3ccccc32)N2CCCC12
InChIInChI=1S/C20H22N2O5/c1-3-26-17(23)15-14-10-7-11-22(14)20(16(15)18(24)27-4-2)12-8-5-6-9-13(12)21-19(20)25/h5-6,8-9,14H,3-4,7,10-11H2,1-2H3,(H,21,25)
InChIKeyUBOFPIMVUUAMQU-UHFFFAOYSA-N
XLogP1.73
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydropyrrolizine]-1',2'-dicarboxylate?
The IUPAC name of diethyl 2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydropyrrolizine]-1',2'-dicarboxylate (CID 171349176) is diethyl 2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydropyrrolizine]-1',2'-dicarboxylate.
What is the SMILES notation for diethyl 2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydropyrrolizine]-1',2'-dicarboxylate?
The canonical SMILES for diethyl 2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydropyrrolizine]-1',2'-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)C2(C(=O)Nc3ccccc32)N2CCCC12.
What is the InChIKey of diethyl 2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydropyrrolizine]-1',2'-dicarboxylate?
The InChIKey is UBOFPIMVUUAMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-3-26-17(23)15-14-10-7-11-22(14)20(16(15)18(24)27-4-2)12-8-5-6-9-13(12)21-19(20)25/h5-6,8-9,14H,3-4,7,10-11H2,1-2H3,(H,21,25).
What are the key properties of diethyl 2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydropyrrolizine]-1',2'-dicarboxylate?
diethyl 2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydropyrrolizine]-1',2'-dicarboxylate has a molecular weight of 370.41 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydropyrrolizine]-1',2'-dicarboxylate is sourced from PubChem (CID 171349176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).