(3'R,4'S,5'S)-1-benzyl-3'-(4-chlorophenyl)-4'-nitro-5'-phenylspiro[indole-3,2'-pyrrolidine]-2-one

C30H24ClN3O3 — CID 102432889

IUPAC(3'R,4'S,5'S)-1-benzyl-3'-(4-chlorophenyl)-4'-nitro-5'-phenylspiro[indole-3,2'-pyrrolidine]-2-one
SMILESO=C1N(Cc2ccccc2)c2ccccc2C12N[C@@H](c1ccccc1)[C@@H]([N+](=O)[O-])[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/C30H24ClN3O3/c31-23-17-15-21(16-18-23)26-28(34(36)37)27(22-11-5-2-6-12-22)32-30(26)24-13-7-8-14-25(24)33(29(30)35)19-20-9-3-1-4-10-20/h1-18,26-28,32H,19H2/t26-,27+,28+,30?/m1/s1
InChIKeyAZEQDTLYOBKJLX-PVMOQUKMSA-N
MW509.99 g/mol
LogP5.86
Rot. Bonds5

About (3'R,4'S,5'S)-1-benzyl-3'-(4-chlorophenyl)-4'-nitro-5'-phenylspiro[indole-3,2'-pyrrolidine]-2-one

(3'R,4'S,5'S)-1-benzyl-3'-(4-chlorophenyl)-4'-nitro-5'-phenylspiro[indole-3,2'-pyrrolidine]-2-one (PubChem CID 102432889) has the molecular formula C30H24ClN3O3 and a molecular weight of 509.99 g/mol. Its IUPAC name is (3'R,4'S,5'S)-1-benzyl-3'-(4-chlorophenyl)-4'-nitro-5'-phenylspiro[indole-3,2'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(3'R,4'S,5'S)-1-benzyl-3'-(4-chlorophenyl)-4'-nitro-5'-phenylspiro[indole-3,2'-pyrrolidine]-2-one
PubChem CID102432889
Molecular FormulaC30H24ClN3O3
Molecular Weight509.99 g/mol
Exact Mass509.15
IUPAC Name(3'R,4'S,5'S)-1-benzyl-3'-(4-chlorophenyl)-4'-nitro-5'-phenylspiro[indole-3,2'-pyrrolidine]-2-one
SMILESO=C1N(Cc2ccccc2)c2ccccc2C12N[C@@H](c1ccccc1)[C@@H]([N+](=O)[O-])[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/C30H24ClN3O3/c31-23-17-15-21(16-18-23)26-28(34(36)37)27(22-11-5-2-6-12-22)32-30(26)24-13-7-8-14-25(24)33(29(30)35)19-20-9-3-1-4-10-20/h1-18,26-28,32H,19H2/t26-,27+,28+,30?/m1/s1
InChIKeyAZEQDTLYOBKJLX-PVMOQUKMSA-N
XLogP5.86
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.99
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3'R,4'S,5'S)-1-benzyl-3'-(4-chlorophenyl)-4'-nitro-5'-phenylspiro[indole-3,2'-pyrrolidine]-2-one?
The IUPAC name of (3'R,4'S,5'S)-1-benzyl-3'-(4-chlorophenyl)-4'-nitro-5'-phenylspiro[indole-3,2'-pyrrolidine]-2-one (CID 102432889) is (3'R,4'S,5'S)-1-benzyl-3'-(4-chlorophenyl)-4'-nitro-5'-phenylspiro[indole-3,2'-pyrrolidine]-2-one.
What is the SMILES notation for (3'R,4'S,5'S)-1-benzyl-3'-(4-chlorophenyl)-4'-nitro-5'-phenylspiro[indole-3,2'-pyrrolidine]-2-one?
The canonical SMILES for (3'R,4'S,5'S)-1-benzyl-3'-(4-chlorophenyl)-4'-nitro-5'-phenylspiro[indole-3,2'-pyrrolidine]-2-one is O=C1N(Cc2ccccc2)c2ccccc2C12N[C@@H](c1ccccc1)[C@@H]([N+](=O)[O-])[C@H]2c1ccc(Cl)cc1.
What is the InChIKey of (3'R,4'S,5'S)-1-benzyl-3'-(4-chlorophenyl)-4'-nitro-5'-phenylspiro[indole-3,2'-pyrrolidine]-2-one?
The InChIKey is AZEQDTLYOBKJLX-PVMOQUKMSA-N. The full InChI is InChI=1S/C30H24ClN3O3/c31-23-17-15-21(16-18-23)26-28(34(36)37)27(22-11-5-2-6-12-22)32-30(26)24-13-7-8-14-25(24)33(29(30)35)19-20-9-3-1-4-10-20/h1-18,26-28,32H,19H2/t26-,27+,28+,30?/m1/s1.
What are the key properties of (3'R,4'S,5'S)-1-benzyl-3'-(4-chlorophenyl)-4'-nitro-5'-phenylspiro[indole-3,2'-pyrrolidine]-2-one?
(3'R,4'S,5'S)-1-benzyl-3'-(4-chlorophenyl)-4'-nitro-5'-phenylspiro[indole-3,2'-pyrrolidine]-2-one has a molecular weight of 509.99 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,4'S,5'S)-1-benzyl-3'-(4-chlorophenyl)-4'-nitro-5'-phenylspiro[indole-3,2'-pyrrolidine]-2-one is sourced from PubChem (CID 102432889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).