tetraethyl 1',5'-dimethyl-2'-oxospiro[1H-pyrrole-5,3'-indole]-2,2,3,4-tetracarboxylate

C25H30N2O9 — CID 171352984

IUPACtetraethyl 1',5'-dimethyl-2'-oxospiro[1H-pyrrole-5,3'-indole]-2,2,3,4-tetracarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C2(NC1(C(=O)OCC)C(=O)OCC)C(=O)N(C)c1ccc(C)cc12
InChIInChI=1S/C25H30N2O9/c1-7-33-19(28)17-18(20(29)34-8-2)25(22(31)35-9-3,23(32)36-10-4)26-24(17)15-13-14(5)11-12-16(15)27(6)21(24)30/h11-13,26H,7-10H2,1-6H3
InChIKeyLWKMENGKLAQUPV-UHFFFAOYSA-N
MW502.52 g/mol
LogP1.06
Rot. Bonds8

About tetraethyl 1',5'-dimethyl-2'-oxospiro[1H-pyrrole-5,3'-indole]-2,2,3,4-tetracarboxylate

tetraethyl 1',5'-dimethyl-2'-oxospiro[1H-pyrrole-5,3'-indole]-2,2,3,4-tetracarboxylate (PubChem CID 171352984) has the molecular formula C25H30N2O9 and a molecular weight of 502.52 g/mol. Its IUPAC name is tetraethyl 1',5'-dimethyl-2'-oxospiro[1H-pyrrole-5,3'-indole]-2,2,3,4-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl 1',5'-dimethyl-2'-oxospiro[1H-pyrrole-5,3'-indole]-2,2,3,4-tetracarboxylate
PubChem CID171352984
Molecular FormulaC25H30N2O9
Molecular Weight502.52 g/mol
Exact Mass502.20
IUPAC Nametetraethyl 1',5'-dimethyl-2'-oxospiro[1H-pyrrole-5,3'-indole]-2,2,3,4-tetracarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C2(NC1(C(=O)OCC)C(=O)OCC)C(=O)N(C)c1ccc(C)cc12
InChIInChI=1S/C25H30N2O9/c1-7-33-19(28)17-18(20(29)34-8-2)25(22(31)35-9-3,23(32)36-10-4)26-24(17)15-13-14(5)11-12-16(15)27(6)21(24)30/h11-13,26H,7-10H2,1-6H3
InChIKeyLWKMENGKLAQUPV-UHFFFAOYSA-N
XLogP1.06
TPSA137.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetraethyl 1',5'-dimethyl-2'-oxospiro[1H-pyrrole-5,3'-indole]-2,2,3,4-tetracarboxylate?
The IUPAC name of tetraethyl 1',5'-dimethyl-2'-oxospiro[1H-pyrrole-5,3'-indole]-2,2,3,4-tetracarboxylate (CID 171352984) is tetraethyl 1',5'-dimethyl-2'-oxospiro[1H-pyrrole-5,3'-indole]-2,2,3,4-tetracarboxylate.
What is the SMILES notation for tetraethyl 1',5'-dimethyl-2'-oxospiro[1H-pyrrole-5,3'-indole]-2,2,3,4-tetracarboxylate?
The canonical SMILES for tetraethyl 1',5'-dimethyl-2'-oxospiro[1H-pyrrole-5,3'-indole]-2,2,3,4-tetracarboxylate is CCOC(=O)C1=C(C(=O)OCC)C2(NC1(C(=O)OCC)C(=O)OCC)C(=O)N(C)c1ccc(C)cc12.
What is the InChIKey of tetraethyl 1',5'-dimethyl-2'-oxospiro[1H-pyrrole-5,3'-indole]-2,2,3,4-tetracarboxylate?
The InChIKey is LWKMENGKLAQUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O9/c1-7-33-19(28)17-18(20(29)34-8-2)25(22(31)35-9-3,23(32)36-10-4)26-24(17)15-13-14(5)11-12-16(15)27(6)21(24)30/h11-13,26H,7-10H2,1-6H3.
What are the key properties of tetraethyl 1',5'-dimethyl-2'-oxospiro[1H-pyrrole-5,3'-indole]-2,2,3,4-tetracarboxylate?
tetraethyl 1',5'-dimethyl-2'-oxospiro[1H-pyrrole-5,3'-indole]-2,2,3,4-tetracarboxylate has a molecular weight of 502.52 g/mol, XLogP of 1.06, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl 1',5'-dimethyl-2'-oxospiro[1H-pyrrole-5,3'-indole]-2,2,3,4-tetracarboxylate is sourced from PubChem (CID 171352984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).