benzyl (3R)-1-benzyl-5-methoxy-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate

C27H26N2O4 — CID 10694495

IUPACbenzyl (3R)-1-benzyl-5-methoxy-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate
SMILESCOc1ccc2c(c1)[C@@]1(CCN(C(=O)OCc3ccccc3)C1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C27H26N2O4/c1-32-22-12-13-24-23(16-22)27(25(30)29(24)17-20-8-4-2-5-9-20)14-15-28(19-27)26(31)33-18-21-10-6-3-7-11-21/h2-13,16H,14-15,17-19H2,1H3/t27-/m0/s1
InChIKeyIELIIVJBHWMKTI-MHZLTWQESA-N
MW442.52 g/mol
LogP4.52
Rot. Bonds5

About benzyl (3R)-1-benzyl-5-methoxy-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate

benzyl (3R)-1-benzyl-5-methoxy-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate (PubChem CID 10694495) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is benzyl (3R)-1-benzyl-5-methoxy-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-1-benzyl-5-methoxy-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate
PubChem CID10694495
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Namebenzyl (3R)-1-benzyl-5-methoxy-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate
SMILESCOc1ccc2c(c1)[C@@]1(CCN(C(=O)OCc3ccccc3)C1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C27H26N2O4/c1-32-22-12-13-24-23(16-22)27(25(30)29(24)17-20-8-4-2-5-9-20)14-15-28(19-27)26(31)33-18-21-10-6-3-7-11-21/h2-13,16H,14-15,17-19H2,1H3/t27-/m0/s1
InChIKeyIELIIVJBHWMKTI-MHZLTWQESA-N
XLogP4.52
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-1-benzyl-5-methoxy-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate?
The IUPAC name of benzyl (3R)-1-benzyl-5-methoxy-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate (CID 10694495) is benzyl (3R)-1-benzyl-5-methoxy-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate.
What is the SMILES notation for benzyl (3R)-1-benzyl-5-methoxy-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate?
The canonical SMILES for benzyl (3R)-1-benzyl-5-methoxy-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate is COc1ccc2c(c1)[C@@]1(CCN(C(=O)OCc3ccccc3)C1)C(=O)N2Cc1ccccc1.
What is the InChIKey of benzyl (3R)-1-benzyl-5-methoxy-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate?
The InChIKey is IELIIVJBHWMKTI-MHZLTWQESA-N. The full InChI is InChI=1S/C27H26N2O4/c1-32-22-12-13-24-23(16-22)27(25(30)29(24)17-20-8-4-2-5-9-20)14-15-28(19-27)26(31)33-18-21-10-6-3-7-11-21/h2-13,16H,14-15,17-19H2,1H3/t27-/m0/s1.
What are the key properties of benzyl (3R)-1-benzyl-5-methoxy-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate?
benzyl (3R)-1-benzyl-5-methoxy-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate has a molecular weight of 442.52 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-1-benzyl-5-methoxy-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 10694495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).