2-O'-ethyl 3-O'-methyl (2'S,3R,3'S,5'S)-5'-(2,2-diphenylethenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2',3'-dicarboxylate

C30H28N2O5 — CID 23245822

IUPAC2-O'-ethyl 3-O'-methyl (2'S,3R,3'S,5'S)-5'-(2,2-diphenylethenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2',3'-dicarboxylate
SMILESCCOC(=O)[C@H]1N[C@@H](C=C(c2ccccc2)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]1C(=O)OC
InChIInChI=1S/C30H28N2O5/c1-3-37-28(34)26-25(27(33)36-2)30(22-16-10-11-17-23(22)31-29(30)35)24(32-26)18-21(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-18,24-26,32H,3H2,1-2H3,(H,31,35)/t24-,25-,26-,30+/m0/s1
InChIKeyNESICAIEQHVPAJ-VWDBNSKXSA-N
MW496.56 g/mol
LogP3.70
Rot. Bonds6

About 2-O'-ethyl 3-O'-methyl (2'S,3R,3'S,5'S)-5'-(2,2-diphenylethenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2',3'-dicarboxylate

2-O'-ethyl 3-O'-methyl (2'S,3R,3'S,5'S)-5'-(2,2-diphenylethenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2',3'-dicarboxylate (PubChem CID 23245822) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is 2-O'-ethyl 3-O'-methyl (2'S,3R,3'S,5'S)-5'-(2,2-diphenylethenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2',3'-dicarboxylate.

Molecular Properties

Compound Name2-O'-ethyl 3-O'-methyl (2'S,3R,3'S,5'S)-5'-(2,2-diphenylethenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2',3'-dicarboxylate
PubChem CID23245822
Molecular FormulaC30H28N2O5
Molecular Weight496.56 g/mol
Exact Mass496.20
IUPAC Name2-O'-ethyl 3-O'-methyl (2'S,3R,3'S,5'S)-5'-(2,2-diphenylethenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2',3'-dicarboxylate
SMILESCCOC(=O)[C@H]1N[C@@H](C=C(c2ccccc2)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]1C(=O)OC
InChIInChI=1S/C30H28N2O5/c1-3-37-28(34)26-25(27(33)36-2)30(22-16-10-11-17-23(22)31-29(30)35)24(32-26)18-21(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-18,24-26,32H,3H2,1-2H3,(H,31,35)/t24-,25-,26-,30+/m0/s1
InChIKeyNESICAIEQHVPAJ-VWDBNSKXSA-N
XLogP3.70
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-O'-ethyl 3-O'-methyl (2'S,3R,3'S,5'S)-5'-(2,2-diphenylethenyl)-2-oxospiro[1H-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)-5'-(2,2-diphenylethenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2',3'-dicarboxylate?
The IUPAC name of 2-O'-ethyl 3-O'-methyl (2'S,3R,3'S,5'S)-5'-(2,2-diphenylethenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2',3'-dicarboxylate (CID 23245822) is 2-O'-ethyl 3-O'-methyl (2'S,3R,3'S,5'S)-5'-(2,2-diphenylethenyl)-2-oxospiro[1H-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)-5'-(2,2-diphenylethenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2',3'-dicarboxylate?
The canonical SMILES for 2-O'-ethyl 3-O'-methyl (2'S,3R,3'S,5'S)-5'-(2,2-diphenylethenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2',3'-dicarboxylate is CCOC(=O)[C@H]1N[C@@H](C=C(c2ccccc2)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]1C(=O)OC.
What is the InChIKey of 2-O'-ethyl 3-O'-methyl (2'S,3R,3'S,5'S)-5'-(2,2-diphenylethenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2',3'-dicarboxylate?
The InChIKey is NESICAIEQHVPAJ-VWDBNSKXSA-N. The full InChI is InChI=1S/C30H28N2O5/c1-3-37-28(34)26-25(27(33)36-2)30(22-16-10-11-17-23(22)31-29(30)35)24(32-26)18-21(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-18,24-26,32H,3H2,1-2H3,(H,31,35)/t24-,25-,26-,30+/m0/s1.
What are the key properties of 2-O'-ethyl 3-O'-methyl (2'S,3R,3'S,5'S)-5'-(2,2-diphenylethenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2',3'-dicarboxylate?
2-O'-ethyl 3-O'-methyl (2'S,3R,3'S,5'S)-5'-(2,2-diphenylethenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2',3'-dicarboxylate has a molecular weight of 496.56 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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)-5'-(2,2-diphenylethenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2',3'-dicarboxylate is sourced from PubChem (CID 23245822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).