tert-butyl (2'S,3S)-2-oxo-2'-(3-phenylphenyl)spiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate

C28H28N2O3 — CID 162671542

IUPACtert-butyl (2'S,3S)-2-oxo-2'-(3-phenylphenyl)spiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@]2(C(=O)Nc3ccccc32)[C@@H]1c1cccc(-c2ccccc2)c1
InChIInChI=1S/C28H28N2O3/c1-27(2,3)33-26(32)30-17-16-28(22-14-7-8-15-23(22)29-25(28)31)24(30)21-13-9-12-20(18-21)19-10-5-4-6-11-19/h4-15,18,24H,16-17H2,1-3H3,(H,29,31)/t24-,28-/m0/s1
InChIKeyHNKXJPOYCMLZTF-CUBQBAPOSA-N
MW440.54 g/mol
LogP5.93
Rot. Bonds2

About tert-butyl (2'S,3S)-2-oxo-2'-(3-phenylphenyl)spiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate

tert-butyl (2'S,3S)-2-oxo-2'-(3-phenylphenyl)spiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate (PubChem CID 162671542) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is tert-butyl (2'S,3S)-2-oxo-2'-(3-phenylphenyl)spiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (2'S,3S)-2-oxo-2'-(3-phenylphenyl)spiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate
PubChem CID162671542
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Nametert-butyl (2'S,3S)-2-oxo-2'-(3-phenylphenyl)spiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@]2(C(=O)Nc3ccccc32)[C@@H]1c1cccc(-c2ccccc2)c1
InChIInChI=1S/C28H28N2O3/c1-27(2,3)33-26(32)30-17-16-28(22-14-7-8-15-23(22)29-25(28)31)24(30)21-13-9-12-20(18-21)19-10-5-4-6-11-19/h4-15,18,24H,16-17H2,1-3H3,(H,29,31)/t24-,28-/m0/s1
InChIKeyHNKXJPOYCMLZTF-CUBQBAPOSA-N
XLogP5.93
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2'S,3S)-2-oxo-2'-(3-phenylphenyl)spiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate?
The IUPAC name of tert-butyl (2'S,3S)-2-oxo-2'-(3-phenylphenyl)spiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate (CID 162671542) is tert-butyl (2'S,3S)-2-oxo-2'-(3-phenylphenyl)spiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (2'S,3S)-2-oxo-2'-(3-phenylphenyl)spiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (2'S,3S)-2-oxo-2'-(3-phenylphenyl)spiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CC[C@@]2(C(=O)Nc3ccccc32)[C@@H]1c1cccc(-c2ccccc2)c1.
What is the InChIKey of tert-butyl (2'S,3S)-2-oxo-2'-(3-phenylphenyl)spiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate?
The InChIKey is HNKXJPOYCMLZTF-CUBQBAPOSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-27(2,3)33-26(32)30-17-16-28(22-14-7-8-15-23(22)29-25(28)31)24(30)21-13-9-12-20(18-21)19-10-5-4-6-11-19/h4-15,18,24H,16-17H2,1-3H3,(H,29,31)/t24-,28-/m0/s1.
What are the key properties of tert-butyl (2'S,3S)-2-oxo-2'-(3-phenylphenyl)spiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate?
tert-butyl (2'S,3S)-2-oxo-2'-(3-phenylphenyl)spiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate has a molecular weight of 440.54 g/mol, XLogP of 5.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2'S,3S)-2-oxo-2'-(3-phenylphenyl)spiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 162671542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).