ethyl (3'S,4'S,5'S)-1-benzyl-3'-cyano-2-oxo-4'-phenyl-5'-(trifluoromethyl)spiro[indole-3,2'-pyrrolidine]-3'-carboxylate

C29H24F3N3O3 — CID 166449148

IUPACethyl (3'S,4'S,5'S)-1-benzyl-3'-cyano-2-oxo-4'-phenyl-5'-(trifluoromethyl)spiro[indole-3,2'-pyrrolidine]-3'-carboxylate
SMILESCCOC(=O)[C@@]1(C#N)[C@H](c2ccccc2)[C@@H](C(F)(F)F)NC12C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C29H24F3N3O3/c1-2-38-26(37)27(18-33)23(20-13-7-4-8-14-20)24(29(30,31)32)34-28(27)21-15-9-10-16-22(21)35(25(28)36)17-19-11-5-3-6-12-19/h3-16,23-24,34H,2,17H2,1H3/t23-,24+,27-,28?/m1/s1
InChIKeyHAKOFCPQELLXCK-ITMNIBMNSA-N
MW519.52 g/mol
LogP4.82
Rot. Bonds5

About ethyl (3'S,4'S,5'S)-1-benzyl-3'-cyano-2-oxo-4'-phenyl-5'-(trifluoromethyl)spiro[indole-3,2'-pyrrolidine]-3'-carboxylate

ethyl (3'S,4'S,5'S)-1-benzyl-3'-cyano-2-oxo-4'-phenyl-5'-(trifluoromethyl)spiro[indole-3,2'-pyrrolidine]-3'-carboxylate (PubChem CID 166449148) has the molecular formula C29H24F3N3O3 and a molecular weight of 519.52 g/mol. Its IUPAC name is ethyl (3'S,4'S,5'S)-1-benzyl-3'-cyano-2-oxo-4'-phenyl-5'-(trifluoromethyl)spiro[indole-3,2'-pyrrolidine]-3'-carboxylate.

Molecular Properties

Compound Nameethyl (3'S,4'S,5'S)-1-benzyl-3'-cyano-2-oxo-4'-phenyl-5'-(trifluoromethyl)spiro[indole-3,2'-pyrrolidine]-3'-carboxylate
PubChem CID166449148
Molecular FormulaC29H24F3N3O3
Molecular Weight519.52 g/mol
Exact Mass519.18
IUPAC Nameethyl (3'S,4'S,5'S)-1-benzyl-3'-cyano-2-oxo-4'-phenyl-5'-(trifluoromethyl)spiro[indole-3,2'-pyrrolidine]-3'-carboxylate
SMILESCCOC(=O)[C@@]1(C#N)[C@H](c2ccccc2)[C@@H](C(F)(F)F)NC12C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C29H24F3N3O3/c1-2-38-26(37)27(18-33)23(20-13-7-4-8-14-20)24(29(30,31)32)34-28(27)21-15-9-10-16-22(21)35(25(28)36)17-19-11-5-3-6-12-19/h3-16,23-24,34H,2,17H2,1H3/t23-,24+,27-,28?/m1/s1
InChIKeyHAKOFCPQELLXCK-ITMNIBMNSA-N
XLogP4.82
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.52
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3'S,4'S,5'S)-1-benzyl-3'-cyano-2-oxo-4'-phenyl-5'-(trifluoromethyl)spiro[indole-3,2'-pyrrolidine]-3'-carboxylate?
The IUPAC name of ethyl (3'S,4'S,5'S)-1-benzyl-3'-cyano-2-oxo-4'-phenyl-5'-(trifluoromethyl)spiro[indole-3,2'-pyrrolidine]-3'-carboxylate (CID 166449148) is ethyl (3'S,4'S,5'S)-1-benzyl-3'-cyano-2-oxo-4'-phenyl-5'-(trifluoromethyl)spiro[indole-3,2'-pyrrolidine]-3'-carboxylate.
What is the SMILES notation for ethyl (3'S,4'S,5'S)-1-benzyl-3'-cyano-2-oxo-4'-phenyl-5'-(trifluoromethyl)spiro[indole-3,2'-pyrrolidine]-3'-carboxylate?
The canonical SMILES for ethyl (3'S,4'S,5'S)-1-benzyl-3'-cyano-2-oxo-4'-phenyl-5'-(trifluoromethyl)spiro[indole-3,2'-pyrrolidine]-3'-carboxylate is CCOC(=O)[C@@]1(C#N)[C@H](c2ccccc2)[C@@H](C(F)(F)F)NC12C(=O)N(Cc1ccccc1)c1ccccc12.
What is the InChIKey of ethyl (3'S,4'S,5'S)-1-benzyl-3'-cyano-2-oxo-4'-phenyl-5'-(trifluoromethyl)spiro[indole-3,2'-pyrrolidine]-3'-carboxylate?
The InChIKey is HAKOFCPQELLXCK-ITMNIBMNSA-N. The full InChI is InChI=1S/C29H24F3N3O3/c1-2-38-26(37)27(18-33)23(20-13-7-4-8-14-20)24(29(30,31)32)34-28(27)21-15-9-10-16-22(21)35(25(28)36)17-19-11-5-3-6-12-19/h3-16,23-24,34H,2,17H2,1H3/t23-,24+,27-,28?/m1/s1.
What are the key properties of ethyl (3'S,4'S,5'S)-1-benzyl-3'-cyano-2-oxo-4'-phenyl-5'-(trifluoromethyl)spiro[indole-3,2'-pyrrolidine]-3'-carboxylate?
ethyl (3'S,4'S,5'S)-1-benzyl-3'-cyano-2-oxo-4'-phenyl-5'-(trifluoromethyl)spiro[indole-3,2'-pyrrolidine]-3'-carboxylate has a molecular weight of 519.52 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3'S,4'S,5'S)-1-benzyl-3'-cyano-2-oxo-4'-phenyl-5'-(trifluoromethyl)spiro[indole-3,2'-pyrrolidine]-3'-carboxylate is sourced from PubChem (CID 166449148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).