methyl (3aS,4R,6aS)-1'-methyl-1,2',3-trioxo-2-phenyl-5'-(trifluoromethoxy)spiro[3a,6a-dihydrocyclopenta[c]pyrrole-4,3'-indole]-5-carboxylate

C24H17F3N2O6 — CID 57408761

IUPACmethyl (3aS,4R,6aS)-1'-methyl-1,2',3-trioxo-2-phenyl-5'-(trifluoromethoxy)spiro[3a,6a-dihydrocyclopenta[c]pyrrole-4,3'-indole]-5-carboxylate
SMILESCOC(=O)C1=C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@]12C(=O)N(C)c1ccc(OC(F)(F)F)cc12
InChIInChI=1S/C24H17F3N2O6/c1-28-17-9-8-13(35-24(25,26)27)10-15(17)23(22(28)33)16(21(32)34-2)11-14-18(23)20(31)29(19(14)30)12-6-4-3-5-7-12/h3-11,14,18H,1-2H3/t14-,18+,23+/m0/s1
InChIKeyXOTQQIRALZATGH-FPULEUEGSA-N
MW486.40 g/mol
LogP2.72
Rot. Bonds3

About methyl (3aS,4R,6aS)-1'-methyl-1,2',3-trioxo-2-phenyl-5'-(trifluoromethoxy)spiro[3a,6a-dihydrocyclopenta[c]pyrrole-4,3'-indole]-5-carboxylate

methyl (3aS,4R,6aS)-1'-methyl-1,2',3-trioxo-2-phenyl-5'-(trifluoromethoxy)spiro[3a,6a-dihydrocyclopenta[c]pyrrole-4,3'-indole]-5-carboxylate (PubChem CID 57408761) has the molecular formula C24H17F3N2O6 and a molecular weight of 486.40 g/mol. Its IUPAC name is methyl (3aS,4R,6aS)-1'-methyl-1,2',3-trioxo-2-phenyl-5'-(trifluoromethoxy)spiro[3a,6a-dihydrocyclopenta[c]pyrrole-4,3'-indole]-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4R,6aS)-1'-methyl-1,2',3-trioxo-2-phenyl-5'-(trifluoromethoxy)spiro[3a,6a-dihydrocyclopenta[c]pyrrole-4,3'-indole]-5-carboxylate
PubChem CID57408761
Molecular FormulaC24H17F3N2O6
Molecular Weight486.40 g/mol
Exact Mass486.10
IUPAC Namemethyl (3aS,4R,6aS)-1'-methyl-1,2',3-trioxo-2-phenyl-5'-(trifluoromethoxy)spiro[3a,6a-dihydrocyclopenta[c]pyrrole-4,3'-indole]-5-carboxylate
SMILESCOC(=O)C1=C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@]12C(=O)N(C)c1ccc(OC(F)(F)F)cc12
InChIInChI=1S/C24H17F3N2O6/c1-28-17-9-8-13(35-24(25,26)27)10-15(17)23(22(28)33)16(21(32)34-2)11-14-18(23)20(31)29(19(14)30)12-6-4-3-5-7-12/h3-11,14,18H,1-2H3/t14-,18+,23+/m0/s1
InChIKeyXOTQQIRALZATGH-FPULEUEGSA-N
XLogP2.72
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.40
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl (3aS,4R,6aS)-1'-methyl-1,2',3-trioxo-2-phenyl-5'-(trifluoromethoxy)spiro[3a,6a-dihydrocyclopenta[c]pyrrole-4,3'-indole]-5-carboxylate with MolForge

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Related Compounds

2-{1''-Benzyl-5-methoxy-1,2-dihydrospiro[indole-3,3''-pyrrolidine]-2,2'',5''-trione}acetic acid
CID 24776279
ethyl (1S,2S)-2'-oxo-5'-(trifluoromethoxy)spiro[cyclopropane-2,3'-indoline]-1-carboxylate
CID 15956413
3-[[2-Keto-3-methyl-5-(trifluoromethoxy)indolin-3-yl]methyl]benzoic acid methyl ester
CID 49795158
ethyl (1S,3S)-3-(4-methoxybenzoyl)-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate
CID 122194597
1'-(2-Fluorobenzoyl)-5-methoxy-1,2-dihydrospiro[indole-3,3'-pyrrolidin]-2-one
CID 53177025
1'-(4-Fluorobenzoyl)-5-methoxy-1,2-dihydrospiro[indole-3,3'-pyrrolidin]-2-one
CID 53177039
1'-(3-Fluorobenzoyl)-5-methoxy-1,2-dihydrospiro[indole-3,3'-pyrrolidin]-2-one
CID 53177040
5-Methoxy-1'-[2-(trifluoromethyl)benzoyl]spiro[indole-3,3'-pyrrolidin]-2(1{H})-one
CID 53177053
1'-[2-(3-Fluorophenyl)acetyl]-5-methoxy-1,2-dihydrospiro[indole-3,3'-pyrrolidin]-2-one
CID 53177055
1'-(3-Fluoro-4-methylbenzoyl)-5-methoxy-1,2-dihydrospiro[indole-3,3'-pyrrolidin]-2-one
CID 53177056
1'-(2-Fluorobenzoyl)-5-methoxy-1-methyl-1,2-dihydrospiro[indole-3,3'-pyrrolidin]-2-one
CID 53177237
1'-(4-Fluorobenzoyl)-5-methoxy-1-methyl-1,2-dihydrospiro[indole-3,3'-pyrrolidin]-2-one
CID 53177253

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4R,6aS)-1'-methyl-1,2',3-trioxo-2-phenyl-5'-(trifluoromethoxy)spiro[3a,6a-dihydrocyclopenta[c]pyrrole-4,3'-indole]-5-carboxylate?
The IUPAC name of methyl (3aS,4R,6aS)-1'-methyl-1,2',3-trioxo-2-phenyl-5'-(trifluoromethoxy)spiro[3a,6a-dihydrocyclopenta[c]pyrrole-4,3'-indole]-5-carboxylate (CID 57408761) is methyl (3aS,4R,6aS)-1'-methyl-1,2',3-trioxo-2-phenyl-5'-(trifluoromethoxy)spiro[3a,6a-dihydrocyclopenta[c]pyrrole-4,3'-indole]-5-carboxylate.
What is the SMILES notation for methyl (3aS,4R,6aS)-1'-methyl-1,2',3-trioxo-2-phenyl-5'-(trifluoromethoxy)spiro[3a,6a-dihydrocyclopenta[c]pyrrole-4,3'-indole]-5-carboxylate?
The canonical SMILES for methyl (3aS,4R,6aS)-1'-methyl-1,2',3-trioxo-2-phenyl-5'-(trifluoromethoxy)spiro[3a,6a-dihydrocyclopenta[c]pyrrole-4,3'-indole]-5-carboxylate is COC(=O)C1=C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@]12C(=O)N(C)c1ccc(OC(F)(F)F)cc12.
What is the InChIKey of methyl (3aS,4R,6aS)-1'-methyl-1,2',3-trioxo-2-phenyl-5'-(trifluoromethoxy)spiro[3a,6a-dihydrocyclopenta[c]pyrrole-4,3'-indole]-5-carboxylate?
The InChIKey is XOTQQIRALZATGH-FPULEUEGSA-N. The full InChI is InChI=1S/C24H17F3N2O6/c1-28-17-9-8-13(35-24(25,26)27)10-15(17)23(22(28)33)16(21(32)34-2)11-14-18(23)20(31)29(19(14)30)12-6-4-3-5-7-12/h3-11,14,18H,1-2H3/t14-,18+,23+/m0/s1.
What are the key properties of methyl (3aS,4R,6aS)-1'-methyl-1,2',3-trioxo-2-phenyl-5'-(trifluoromethoxy)spiro[3a,6a-dihydrocyclopenta[c]pyrrole-4,3'-indole]-5-carboxylate?
methyl (3aS,4R,6aS)-1'-methyl-1,2',3-trioxo-2-phenyl-5'-(trifluoromethoxy)spiro[3a,6a-dihydrocyclopenta[c]pyrrole-4,3'-indole]-5-carboxylate has a molecular weight of 486.40 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4R,6aS)-1'-methyl-1,2',3-trioxo-2-phenyl-5'-(trifluoromethoxy)spiro[3a,6a-dihydrocyclopenta[c]pyrrole-4,3'-indole]-5-carboxylate is sourced from PubChem (CID 57408761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).