(2'S,3S)-1-methyl-2'-(4-nitrophenyl)-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-2-one hydrochloride

• ChemBase ID: 182344
• Molecular Formular: C18H18ClN3O3
• Molecular Mass: 359.80682
• Monoisotopic Mass: 359.10366913
• SMILES: [C@]12(C(=O)N(c3c1cccc3)C)[C@@H](NCC2)c1ccc([N+](=O)[O-])cc1.Cl
• Canonical SMILES: O=C1N(C)c2c([C@@]31CCN[C@H]3c1ccc(cc1)[N+](=O)[O-])cccc2.Cl
• InChI: InChI=1S/C18H17N3O3.ClH/c1-20-15-5-3-2-4-14(15)18(17(20)22)10-11-19-16(18)12-6-8-13(9-7-12)21(23)24;/h2-9,16,19H,10-11H2,1H3;1H/t16-,18-;/m0./s1
• InChIKey: ZNVTVMHLGCAXTP-AKXYIILFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2'S,3S)-1-methyl-2'-(4-nitrophenyl)-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-2-one hydrochloride
• IUPAC Traditional name: (2'S,3S)-1-methyl-2'-(4-nitrophenyl)spiro[indole-3,3'-pyrrolidine]-2-one hydrochloride

Database IDs

• PubChem SID: 164238254
• PubChem CID: 52993238

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8474394
• LogD (pH = 7.4): 0.21874726
• Log P: 2.3307357
• Molar Refractivity: 89.859 cm^3
• Polarizability: 34.08977 Å^3
• Polar Surface Area: 78.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds