diethyl 2-(2-methylpropyl)-2'-oxospiro[1,2-dihydropyrrole-5,3'-1H-indole]-3,4-dicarboxylate

C21H26N2O5 — CID 171356473

IUPACdiethyl 2-(2-methylpropyl)-2'-oxospiro[1,2-dihydropyrrole-5,3'-1H-indole]-3,4-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C2(NC1CC(C)C)C(=O)Nc1ccccc12
InChIInChI=1S/C21H26N2O5/c1-5-27-18(24)16-15(11-12(3)4)23-21(17(16)19(25)28-6-2)13-9-7-8-10-14(13)22-20(21)26/h7-10,12,15,23H,5-6,11H2,1-4H3,(H,22,26)
InChIKeyBVPQWYYIYAHMLM-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.27
Rot. Bonds6

About diethyl 2-(2-methylpropyl)-2'-oxospiro[1,2-dihydropyrrole-5,3'-1H-indole]-3,4-dicarboxylate

diethyl 2-(2-methylpropyl)-2'-oxospiro[1,2-dihydropyrrole-5,3'-1H-indole]-3,4-dicarboxylate (PubChem CID 171356473) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is diethyl 2-(2-methylpropyl)-2'-oxospiro[1,2-dihydropyrrole-5,3'-1H-indole]-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(2-methylpropyl)-2'-oxospiro[1,2-dihydropyrrole-5,3'-1H-indole]-3,4-dicarboxylate
PubChem CID171356473
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Namediethyl 2-(2-methylpropyl)-2'-oxospiro[1,2-dihydropyrrole-5,3'-1H-indole]-3,4-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C2(NC1CC(C)C)C(=O)Nc1ccccc12
InChIInChI=1S/C21H26N2O5/c1-5-27-18(24)16-15(11-12(3)4)23-21(17(16)19(25)28-6-2)13-9-7-8-10-14(13)22-20(21)26/h7-10,12,15,23H,5-6,11H2,1-4H3,(H,22,26)
InChIKeyBVPQWYYIYAHMLM-UHFFFAOYSA-N
XLogP2.27
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-methylpropyl)-2'-oxospiro[1,2-dihydropyrrole-5,3'-1H-indole]-3,4-dicarboxylate?
The IUPAC name of diethyl 2-(2-methylpropyl)-2'-oxospiro[1,2-dihydropyrrole-5,3'-1H-indole]-3,4-dicarboxylate (CID 171356473) is diethyl 2-(2-methylpropyl)-2'-oxospiro[1,2-dihydropyrrole-5,3'-1H-indole]-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-(2-methylpropyl)-2'-oxospiro[1,2-dihydropyrrole-5,3'-1H-indole]-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-(2-methylpropyl)-2'-oxospiro[1,2-dihydropyrrole-5,3'-1H-indole]-3,4-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)C2(NC1CC(C)C)C(=O)Nc1ccccc12.
What is the InChIKey of diethyl 2-(2-methylpropyl)-2'-oxospiro[1,2-dihydropyrrole-5,3'-1H-indole]-3,4-dicarboxylate?
The InChIKey is BVPQWYYIYAHMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-5-27-18(24)16-15(11-12(3)4)23-21(17(16)19(25)28-6-2)13-9-7-8-10-14(13)22-20(21)26/h7-10,12,15,23H,5-6,11H2,1-4H3,(H,22,26).
What are the key properties of diethyl 2-(2-methylpropyl)-2'-oxospiro[1,2-dihydropyrrole-5,3'-1H-indole]-3,4-dicarboxylate?
diethyl 2-(2-methylpropyl)-2'-oxospiro[1,2-dihydropyrrole-5,3'-1H-indole]-3,4-dicarboxylate has a molecular weight of 386.45 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-methylpropyl)-2'-oxospiro[1,2-dihydropyrrole-5,3'-1H-indole]-3,4-dicarboxylate is sourced from PubChem (CID 171356473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).