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

C24H27N3O3 — CID 132552812

IUPAC(3'R,4'S,5'S)-5'-cyclohexyl-1-methyl-4'-nitro-3'-phenylspiro[indole-3,2'-pyrrolidine]-2-one
SMILESCN1C(=O)C2(N[C@@H](C3CCCCC3)[C@@H]([N+](=O)[O-])[C@H]2c2ccccc2)c2ccccc21
InChIInChI=1S/C24H27N3O3/c1-26-19-15-9-8-14-18(19)24(23(26)28)20(16-10-4-2-5-11-16)22(27(29)30)21(25-24)17-12-6-3-7-13-17/h2,4-5,8-11,14-15,17,20-22,25H,3,6-7,12-13H2,1H3/t20-,21+,22+,24?/m1/s1
InChIKeyUZBLAFWPVXUIJA-PQSRQHIVSA-N
MW405.50 g/mol
LogP3.84
Rot. Bonds3

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

(3'R,4'S,5'S)-5'-cyclohexyl-1-methyl-4'-nitro-3'-phenylspiro[indole-3,2'-pyrrolidine]-2-one (PubChem CID 132552812) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is (3'R,4'S,5'S)-5'-cyclohexyl-1-methyl-4'-nitro-3'-phenylspiro[indole-3,2'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(3'R,4'S,5'S)-5'-cyclohexyl-1-methyl-4'-nitro-3'-phenylspiro[indole-3,2'-pyrrolidine]-2-one
PubChem CID132552812
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name(3'R,4'S,5'S)-5'-cyclohexyl-1-methyl-4'-nitro-3'-phenylspiro[indole-3,2'-pyrrolidine]-2-one
SMILESCN1C(=O)C2(N[C@@H](C3CCCCC3)[C@@H]([N+](=O)[O-])[C@H]2c2ccccc2)c2ccccc21
InChIInChI=1S/C24H27N3O3/c1-26-19-15-9-8-14-18(19)24(23(26)28)20(16-10-4-2-5-11-16)22(27(29)30)21(25-24)17-12-6-3-7-13-17/h2,4-5,8-11,14-15,17,20-22,25H,3,6-7,12-13H2,1H3/t20-,21+,22+,24?/m1/s1
InChIKeyUZBLAFWPVXUIJA-PQSRQHIVSA-N
XLogP3.84
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.84
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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Related Compounds

(1S,2R,3S,4S,6S)-6-hydroxy-1'-methyl-3-nitro-2,4-diphenylspiro[cyclohexane-1,3'-indole]-2'-one
CID 71657988
(3'R,4'S,5'S)-1-benzyl-3'-(4-chlorophenyl)-4'-nitro-5'-phenylspiro[indole-3,2'-pyrrolidine]-2-one
CID 102432889
(3S,3'S,4'S,5'R)-4'-acetyl-1,3'-dimethyl-5'-phenylspiro[indole-3,2'-pyrrolidine]-2-one
CID 138967215
(6R,7R)-7-nitro-6-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 102111629
3-(cyclohexylmethyl)-1,3-dimethylindol-2-one
CID 102226125
(3R,3'S,4'R,5'S)-1-methyl-4'-(4-nitrophenyl)-2-oxo-5'-(trifluoromethyl)spiro[indole-3,2'-pyrrolidine]-3'-carbaldehyde
CID 122379905
7,7-dimethyl-9-nitro-8-phenyl-1,2,3,4,6,8,9,9a-octahydroquinolizine
CID 165368297
(3S,3'S,4'S,5'S)-3'-(4-fluorophenyl)-4'-nitro-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 71591970
(1R,3aS,9bS)-1'-methyl-3a-nitro-3-sulfanylidenespiro[4,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2'-one
CID 102369357
2-amino-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
CID 84719129
(2S,3S)-1'-methyl-2-(4-nitrobenzoyl)spiro[2,4-dihydro-1,4-benzoxazine-3,3'-indole]-2'-one
CID 102497486
3,4-dimethyl-5-nitro-6-phenyl-1,6-dihydropyrimidin-2-one
CID 2831696

Frequently Asked Questions

What is the IUPAC name of (3'R,4'S,5'S)-5'-cyclohexyl-1-methyl-4'-nitro-3'-phenylspiro[indole-3,2'-pyrrolidine]-2-one?
The IUPAC name of (3'R,4'S,5'S)-5'-cyclohexyl-1-methyl-4'-nitro-3'-phenylspiro[indole-3,2'-pyrrolidine]-2-one (CID 132552812) is (3'R,4'S,5'S)-5'-cyclohexyl-1-methyl-4'-nitro-3'-phenylspiro[indole-3,2'-pyrrolidine]-2-one.
What is the SMILES notation for (3'R,4'S,5'S)-5'-cyclohexyl-1-methyl-4'-nitro-3'-phenylspiro[indole-3,2'-pyrrolidine]-2-one?
The canonical SMILES for (3'R,4'S,5'S)-5'-cyclohexyl-1-methyl-4'-nitro-3'-phenylspiro[indole-3,2'-pyrrolidine]-2-one is CN1C(=O)C2(N[C@@H](C3CCCCC3)[C@@H]([N+](=O)[O-])[C@H]2c2ccccc2)c2ccccc21.
What is the InChIKey of (3'R,4'S,5'S)-5'-cyclohexyl-1-methyl-4'-nitro-3'-phenylspiro[indole-3,2'-pyrrolidine]-2-one?
The InChIKey is UZBLAFWPVXUIJA-PQSRQHIVSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-26-19-15-9-8-14-18(19)24(23(26)28)20(16-10-4-2-5-11-16)22(27(29)30)21(25-24)17-12-6-3-7-13-17/h2,4-5,8-11,14-15,17,20-22,25H,3,6-7,12-13H2,1H3/t20-,21+,22+,24?/m1/s1.
What are the key properties of (3'R,4'S,5'S)-5'-cyclohexyl-1-methyl-4'-nitro-3'-phenylspiro[indole-3,2'-pyrrolidine]-2-one?
(3'R,4'S,5'S)-5'-cyclohexyl-1-methyl-4'-nitro-3'-phenylspiro[indole-3,2'-pyrrolidine]-2-one has a molecular weight of 405.50 g/mol, XLogP of 3.84, 3 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)-5'-cyclohexyl-1-methyl-4'-nitro-3'-phenylspiro[indole-3,2'-pyrrolidine]-2-one is sourced from PubChem (CID 132552812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).