methyl (1'R,2R,2'R)-2'-(3-methoxyphenyl)-1,3-dioxo-1,2',3,3'a-tetrahydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1'-carboxylate

• ChemBase ID: 200967
• Molecular Formular: C29H23NO5
• Molecular Mass: 465.49662
• Monoisotopic Mass: 465.15762284
• SMILES: [C@@]12(C3N([C@H]([C@@H]2c2cc(OC)ccc2)C(=O)OC)c2c(C=C3)cccc2)C(=O)c2c(C1=O)cccc2
• Canonical SMILES: COC(=O)[C@@H]1N2c3ccccc3C=CC2[C@@]2([C@H]1c1cccc(c1)OC)C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C29H23NO5/c1-34-19-10-7-9-18(16-19)24-25(28(33)35-2)30-22-13-6-3-8-17(22)14-15-23(30)29(24)26(31)20-11-4-5-12-21(20)27(29)32/h3-16,23-25H,1-2H3/t23?,24-,25+/m0/s1
• InChIKey: ORNWOBUOFMEOMA-NCPLZGKYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1'R,2R,2'R)-2'-(3-methoxyphenyl)-1,3-dioxo-1,2',3,3'a-tetrahydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1'-carboxylate
• IUPAC Traditional name: methyl (1'R,2R,2'R)-2'-(3-methoxyphenyl)-1,3-dioxo-2',3'a-dihydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1'-carboxylate

Database IDs

• PubChem SID: 164256877
• PubChem CID: 16399752

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.7465277
• LogD (pH = 7.4): 4.7465277
• Log P: 4.7465277
• Molar Refractivity: 132.0801 cm^3
• Polarizability: 50.10041 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds