diethyl (3R,4'S,5'S)-1-acetyl-2-oxo-4',5'-diphenylspiro[indole-3,3'-pyrrolidine]-2',2'-dicarboxylate

C31H30N2O6 — CID 101493388

IUPACdiethyl (3R,4'S,5'S)-1-acetyl-2-oxo-4',5'-diphenylspiro[indole-3,3'-pyrrolidine]-2',2'-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N[C@H](c2ccccc2)[C@@H](c2ccccc2)[C@]12C(=O)N(C(C)=O)c1ccccc12
InChIInChI=1S/C31H30N2O6/c1-4-38-28(36)31(29(37)39-5-2)30(23-18-12-13-19-24(23)33(20(3)34)27(30)35)25(21-14-8-6-9-15-21)26(32-31)22-16-10-7-11-17-22/h6-19,25-26,32H,4-5H2,1-3H3/t25-,26-,30-/m1/s1
InChIKeyHSEQUSWARMSPBI-VOKYQHOCSA-N
MW526.59 g/mol
LogP3.81
Rot. Bonds6

About diethyl (3R,4'S,5'S)-1-acetyl-2-oxo-4',5'-diphenylspiro[indole-3,3'-pyrrolidine]-2',2'-dicarboxylate

diethyl (3R,4'S,5'S)-1-acetyl-2-oxo-4',5'-diphenylspiro[indole-3,3'-pyrrolidine]-2',2'-dicarboxylate (PubChem CID 101493388) has the molecular formula C31H30N2O6 and a molecular weight of 526.59 g/mol. Its IUPAC name is diethyl (3R,4'S,5'S)-1-acetyl-2-oxo-4',5'-diphenylspiro[indole-3,3'-pyrrolidine]-2',2'-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R,4'S,5'S)-1-acetyl-2-oxo-4',5'-diphenylspiro[indole-3,3'-pyrrolidine]-2',2'-dicarboxylate
PubChem CID101493388
Molecular FormulaC31H30N2O6
Molecular Weight526.59 g/mol
Exact Mass526.21
IUPAC Namediethyl (3R,4'S,5'S)-1-acetyl-2-oxo-4',5'-diphenylspiro[indole-3,3'-pyrrolidine]-2',2'-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N[C@H](c2ccccc2)[C@@H](c2ccccc2)[C@]12C(=O)N(C(C)=O)c1ccccc12
InChIInChI=1S/C31H30N2O6/c1-4-38-28(36)31(29(37)39-5-2)30(23-18-12-13-19-24(23)33(20(3)34)27(30)35)25(21-14-8-6-9-15-21)26(32-31)22-16-10-7-11-17-22/h6-19,25-26,32H,4-5H2,1-3H3/t25-,26-,30-/m1/s1
InChIKeyHSEQUSWARMSPBI-VOKYQHOCSA-N
XLogP3.81
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (3R,4'S,5'S)-1-acetyl-2-oxo-4',5'-diphenylspiro[indole-3,3'-pyrrolidine]-2',2'-dicarboxylate?
The IUPAC name of diethyl (3R,4'S,5'S)-1-acetyl-2-oxo-4',5'-diphenylspiro[indole-3,3'-pyrrolidine]-2',2'-dicarboxylate (CID 101493388) is diethyl (3R,4'S,5'S)-1-acetyl-2-oxo-4',5'-diphenylspiro[indole-3,3'-pyrrolidine]-2',2'-dicarboxylate.
What is the SMILES notation for diethyl (3R,4'S,5'S)-1-acetyl-2-oxo-4',5'-diphenylspiro[indole-3,3'-pyrrolidine]-2',2'-dicarboxylate?
The canonical SMILES for diethyl (3R,4'S,5'S)-1-acetyl-2-oxo-4',5'-diphenylspiro[indole-3,3'-pyrrolidine]-2',2'-dicarboxylate is CCOC(=O)C1(C(=O)OCC)N[C@H](c2ccccc2)[C@@H](c2ccccc2)[C@]12C(=O)N(C(C)=O)c1ccccc12.
What is the InChIKey of diethyl (3R,4'S,5'S)-1-acetyl-2-oxo-4',5'-diphenylspiro[indole-3,3'-pyrrolidine]-2',2'-dicarboxylate?
The InChIKey is HSEQUSWARMSPBI-VOKYQHOCSA-N. The full InChI is InChI=1S/C31H30N2O6/c1-4-38-28(36)31(29(37)39-5-2)30(23-18-12-13-19-24(23)33(20(3)34)27(30)35)25(21-14-8-6-9-15-21)26(32-31)22-16-10-7-11-17-22/h6-19,25-26,32H,4-5H2,1-3H3/t25-,26-,30-/m1/s1.
What are the key properties of diethyl (3R,4'S,5'S)-1-acetyl-2-oxo-4',5'-diphenylspiro[indole-3,3'-pyrrolidine]-2',2'-dicarboxylate?
diethyl (3R,4'S,5'S)-1-acetyl-2-oxo-4',5'-diphenylspiro[indole-3,3'-pyrrolidine]-2',2'-dicarboxylate has a molecular weight of 526.59 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R,4'S,5'S)-1-acetyl-2-oxo-4',5'-diphenylspiro[indole-3,3'-pyrrolidine]-2',2'-dicarboxylate is sourced from PubChem (CID 101493388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).