2-O'-ethyl 3-O'-methyl (2'S,3R,3'S,5'S)-1-benzyl-2-oxo-1'-phenyl-5'-thiophen-2-ylspiro[indole-3,4'-pyrrolidine]-2',3'-dicarboxylate

C33H30N2O5S — CID 6710260

IUPAC2-O'-ethyl 3-O'-methyl (2'S,3R,3'S,5'S)-1-benzyl-2-oxo-1'-phenyl-5'-thiophen-2-ylspiro[indole-3,4'-pyrrolidine]-2',3'-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@@H](c2cccs2)N1c1ccccc1
InChIInChI=1S/C33H30N2O5S/c1-3-40-31(37)28-27(30(36)39-2)33(29(26-19-12-20-41-26)35(28)23-15-8-5-9-16-23)24-17-10-11-18-25(24)34(32(33)38)21-22-13-6-4-7-14-22/h4-20,27-29H,3,21H2,1-2H3/t27-,28-,29+,33-/m0/s1
InChIKeyYFIYRNMOSNTLRL-MKYOLNSUSA-N
MW566.68 g/mol
LogP5.52
Rot. Bonds7

About 2-O'-ethyl 3-O'-methyl (2'S,3R,3'S,5'S)-1-benzyl-2-oxo-1'-phenyl-5'-thiophen-2-ylspiro[indole-3,4'-pyrrolidine]-2',3'-dicarboxylate

2-O'-ethyl 3-O'-methyl (2'S,3R,3'S,5'S)-1-benzyl-2-oxo-1'-phenyl-5'-thiophen-2-ylspiro[indole-3,4'-pyrrolidine]-2',3'-dicarboxylate (PubChem CID 6710260) has the molecular formula C33H30N2O5S and a molecular weight of 566.68 g/mol. Its IUPAC name is 2-O'-ethyl 3-O'-methyl (2'S,3R,3'S,5'S)-1-benzyl-2-oxo-1'-phenyl-5'-thiophen-2-ylspiro[indole-3,4'-pyrrolidine]-2',3'-dicarboxylate.

Molecular Properties

Compound Name2-O'-ethyl 3-O'-methyl (2'S,3R,3'S,5'S)-1-benzyl-2-oxo-1'-phenyl-5'-thiophen-2-ylspiro[indole-3,4'-pyrrolidine]-2',3'-dicarboxylate
PubChem CID6710260
Molecular FormulaC33H30N2O5S
Molecular Weight566.68 g/mol
Exact Mass566.19
IUPAC Name2-O'-ethyl 3-O'-methyl (2'S,3R,3'S,5'S)-1-benzyl-2-oxo-1'-phenyl-5'-thiophen-2-ylspiro[indole-3,4'-pyrrolidine]-2',3'-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@@H](c2cccs2)N1c1ccccc1
InChIInChI=1S/C33H30N2O5S/c1-3-40-31(37)28-27(30(36)39-2)33(29(26-19-12-20-41-26)35(28)23-15-8-5-9-16-23)24-17-10-11-18-25(24)34(32(33)38)21-22-13-6-4-7-14-22/h4-20,27-29H,3,21H2,1-2H3/t27-,28-,29+,33-/m0/s1
InChIKeyYFIYRNMOSNTLRL-MKYOLNSUSA-N
XLogP5.52
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.68
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-O'-ethyl 3-O'-methyl (2'S,3R,3'S,5'S)-1-benzyl-2-oxo-1'-phenyl-5'-thiophen-2-ylspiro[indole-3,4'-pyrrolidine]-2',3'-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-O'-ethyl 3-O'-methyl (2'S,3R,3'S,5'S)-1-benzyl-2-oxo-1'-phenyl-5'-thiophen-2-ylspiro[indole-3,4'-pyrrolidine]-2',3'-dicarboxylate?
The IUPAC name of 2-O'-ethyl 3-O'-methyl (2'S,3R,3'S,5'S)-1-benzyl-2-oxo-1'-phenyl-5'-thiophen-2-ylspiro[indole-3,4'-pyrrolidine]-2',3'-dicarboxylate (CID 6710260) is 2-O'-ethyl 3-O'-methyl (2'S,3R,3'S,5'S)-1-benzyl-2-oxo-1'-phenyl-5'-thiophen-2-ylspiro[indole-3,4'-pyrrolidine]-2',3'-dicarboxylate.
What is the SMILES notation for 2-O'-ethyl 3-O'-methyl (2'S,3R,3'S,5'S)-1-benzyl-2-oxo-1'-phenyl-5'-thiophen-2-ylspiro[indole-3,4'-pyrrolidine]-2',3'-dicarboxylate?
The canonical SMILES for 2-O'-ethyl 3-O'-methyl (2'S,3R,3'S,5'S)-1-benzyl-2-oxo-1'-phenyl-5'-thiophen-2-ylspiro[indole-3,4'-pyrrolidine]-2',3'-dicarboxylate is CCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@@H](c2cccs2)N1c1ccccc1.
What is the InChIKey of 2-O'-ethyl 3-O'-methyl (2'S,3R,3'S,5'S)-1-benzyl-2-oxo-1'-phenyl-5'-thiophen-2-ylspiro[indole-3,4'-pyrrolidine]-2',3'-dicarboxylate?
The InChIKey is YFIYRNMOSNTLRL-MKYOLNSUSA-N. The full InChI is InChI=1S/C33H30N2O5S/c1-3-40-31(37)28-27(30(36)39-2)33(29(26-19-12-20-41-26)35(28)23-15-8-5-9-16-23)24-17-10-11-18-25(24)34(32(33)38)21-22-13-6-4-7-14-22/h4-20,27-29H,3,21H2,1-2H3/t27-,28-,29+,33-/m0/s1.
What are the key properties of 2-O'-ethyl 3-O'-methyl (2'S,3R,3'S,5'S)-1-benzyl-2-oxo-1'-phenyl-5'-thiophen-2-ylspiro[indole-3,4'-pyrrolidine]-2',3'-dicarboxylate?
2-O'-ethyl 3-O'-methyl (2'S,3R,3'S,5'S)-1-benzyl-2-oxo-1'-phenyl-5'-thiophen-2-ylspiro[indole-3,4'-pyrrolidine]-2',3'-dicarboxylate has a molecular weight of 566.68 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O'-ethyl 3-O'-methyl (2'S,3R,3'S,5'S)-1-benzyl-2-oxo-1'-phenyl-5'-thiophen-2-ylspiro[indole-3,4'-pyrrolidine]-2',3'-dicarboxylate is sourced from PubChem (CID 6710260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).