(3R,3'S,4'S,5'R)-3'-benzoyl-5'-(2-methylpropyl)-4'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one

C28H28N2O2 — CID 51668742

IUPAC(3R,3'S,4'S,5'R)-3'-benzoyl-5'-(2-methylpropyl)-4'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESCC(C)C[C@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H](C(=O)c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C28H28N2O2/c1-18(2)17-23-24(19-11-5-3-6-12-19)25(26(31)20-13-7-4-8-14-20)28(30-23)21-15-9-10-16-22(21)29-27(28)32/h3-16,18,23-25,30H,17H2,1-2H3,(H,29,32)/t23-,24+,25-,28+/m1/s1
InChIKeyIMTMMGXRAMGUDP-JHXDXHAQSA-N
MW424.54 g/mol
LogP5.13
Rot. Bonds5

About (3R,3'S,4'S,5'R)-3'-benzoyl-5'-(2-methylpropyl)-4'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one

(3R,3'S,4'S,5'R)-3'-benzoyl-5'-(2-methylpropyl)-4'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one (PubChem CID 51668742) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is (3R,3'S,4'S,5'R)-3'-benzoyl-5'-(2-methylpropyl)-4'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(3R,3'S,4'S,5'R)-3'-benzoyl-5'-(2-methylpropyl)-4'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one
PubChem CID51668742
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name(3R,3'S,4'S,5'R)-3'-benzoyl-5'-(2-methylpropyl)-4'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESCC(C)C[C@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H](C(=O)c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C28H28N2O2/c1-18(2)17-23-24(19-11-5-3-6-12-19)25(26(31)20-13-7-4-8-14-20)28(30-23)21-15-9-10-16-22(21)29-27(28)32/h3-16,18,23-25,30H,17H2,1-2H3,(H,29,32)/t23-,24+,25-,28+/m1/s1
InChIKeyIMTMMGXRAMGUDP-JHXDXHAQSA-N
XLogP5.13
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,3'S,4'S,5'R)-3'-benzoyl-5'-(2-methylpropyl)-4'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one?
The IUPAC name of (3R,3'S,4'S,5'R)-3'-benzoyl-5'-(2-methylpropyl)-4'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one (CID 51668742) is (3R,3'S,4'S,5'R)-3'-benzoyl-5'-(2-methylpropyl)-4'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one.
What is the SMILES notation for (3R,3'S,4'S,5'R)-3'-benzoyl-5'-(2-methylpropyl)-4'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one?
The canonical SMILES for (3R,3'S,4'S,5'R)-3'-benzoyl-5'-(2-methylpropyl)-4'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one is CC(C)C[C@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H](C(=O)c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of (3R,3'S,4'S,5'R)-3'-benzoyl-5'-(2-methylpropyl)-4'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one?
The InChIKey is IMTMMGXRAMGUDP-JHXDXHAQSA-N. The full InChI is InChI=1S/C28H28N2O2/c1-18(2)17-23-24(19-11-5-3-6-12-19)25(26(31)20-13-7-4-8-14-20)28(30-23)21-15-9-10-16-22(21)29-27(28)32/h3-16,18,23-25,30H,17H2,1-2H3,(H,29,32)/t23-,24+,25-,28+/m1/s1.
What are the key properties of (3R,3'S,4'S,5'R)-3'-benzoyl-5'-(2-methylpropyl)-4'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one?
(3R,3'S,4'S,5'R)-3'-benzoyl-5'-(2-methylpropyl)-4'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one has a molecular weight of 424.54 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'S,4'S,5'R)-3'-benzoyl-5'-(2-methylpropyl)-4'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one is sourced from PubChem (CID 51668742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).