sodium;hydride;iodomethane;methanol;methyl 1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylate;methyl 2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate;methyl 2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylate;1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;thionyl dichloride;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid

C93H97Cl2F9IN8NaO20S — CID 158398393

About sodium;hydride;iodomethane;methanol;methyl 1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylate;methyl 2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate;methyl 2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylate;1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;thionyl dichloride;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid

sodium;hydride;iodomethane;methanol;methyl 1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylate;methyl 2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate;methyl 2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylate;1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;thionyl dichloride;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 158398393) has the molecular formula C93H97Cl2F9IN8NaO20S and a molecular weight of 2070.68 g/mol. Its IUPAC name is sodium;hydride;iodomethane;methanol;methyl 1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylate;methyl 2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate;methyl 2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylate;1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;thionyl dichloride;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: sodium;hydride;iodomethane;methanol;methyl 1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylate;methyl 2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate;methyl 2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylate;1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;thionyl dichloride;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid
• PubChem CID: 158398393
• Molecular Formula: C93H97Cl2F9IN8NaO20S
• Molecular Weight: 2070.68 g/mol
• Exact Mass: 2068.47
• IUPAC Name: sodium;hydride;iodomethane;methanol;methyl 1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylate;methyl 2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate;methyl 2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylate;1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;thionyl dichloride;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid
• SMILES: CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)Nc1ccc(C(=O)O)cc12.CI.CO.COC(=O)c1ccc2c(c1)C1(CCN(C(=O)/C=C/c3ccccc3C(F)(F)F)CC1)C(=O)N2.COC(=O)c1ccc2c(c1)C1(CCN(C(=O)/C=C/c3ccccc3C(F)(F)F)CC1)C(=O)N2C.COC(=O)c1ccc2c(c1)C1(CCNCC1)C(=O)N2.O=C(O)/C=C/c1ccccc1C(F)(F)F.O=S(Cl)Cl.[H-].[Na+]
• InChI: InChI=1S/C25H23F3N2O4.C24H21F3N2O4.C18H22N2O5.C14H16N2O3.C10H7F3O2.CH3I.CH4O.Cl2OS.Na.H/c1-29-20-9-7-17(22(32)34-2)15-19(20)24(23(29)33)11-13-30(14-12-24)21(31)10-8-16-5-3-4-6-18(16)25(26,27)28;1-33-21(31)16-6-8-19-18(14-16)23(22(32)28-19)10-12-29(13-11-23)20(30)9-7-15-4-2-3-5-17(15)24(25,26)27;1-17(2,3)25-16(24)20-8-6-18(7-9-20)12-10-11(14(21)22)4-5-13(12)19-15(18)23;1-19-12(17)9-2-3-11-10(8-9)14(13(18)16-11)4-6-15-7-5-14;11-10(12,13)8-4-2-1-3-7(8)5-6-9(14)15;2*1-2;1-4(2)3;;/h3-10,15H,11-14H2,1-2H3;2-9,14H,10-13H2,1H3,(H,28,32);4-5,10H,6-9H2,1-3H3,(H,19,23)(H,21,22);2-3,8,15H,4-7H2,1H3,(H,16,18);1-6H,(H,14,15);1H3;2H,1H3;;;/q;;;;;;;;+1;-1/b10-8+;9-7+;;;6-5+
• InChIKey: XFVNVZTVYPRWNV-LKRKYSETSA-N
• XLogP: 13.33
• TPSA: 380.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2070.68
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;iodomethane;methanol;methyl 1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylate;methyl 2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate;methyl 2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylate;1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;thionyl dichloride;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid?

The IUPAC name of sodium;hydride;iodomethane;methanol;methyl 1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylate;methyl 2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate;methyl 2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylate;1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;thionyl dichloride;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 158398393) is sodium;hydride;iodomethane;methanol;methyl 1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylate;methyl 2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate;methyl 2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylate;1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;thionyl dichloride;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid.

What is the SMILES notation for sodium;hydride;iodomethane;methanol;methyl 1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylate;methyl 2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate;methyl 2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylate;1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;thionyl dichloride;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid?

The canonical SMILES for sodium;hydride;iodomethane;methanol;methyl 1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylate;methyl 2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate;methyl 2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylate;1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;thionyl dichloride;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid is CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)Nc1ccc(C(=O)O)cc12.CI.CO.COC(=O)c1ccc2c(c1)C1(CCN(C(=O)/C=C/c3ccccc3C(F)(F)F)CC1)C(=O)N2.COC(=O)c1ccc2c(c1)C1(CCN(C(=O)/C=C/c3ccccc3C(F)(F)F)CC1)C(=O)N2C.COC(=O)c1ccc2c(c1)C1(CCNCC1)C(=O)N2.O=C(O)/C=C/c1ccccc1C(F)(F)F.O=S(Cl)Cl.[H-].[Na+].

What is the InChIKey of sodium;hydride;iodomethane;methanol;methyl 1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylate;methyl 2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate;methyl 2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylate;1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;thionyl dichloride;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid?

The InChIKey is XFVNVZTVYPRWNV-LKRKYSETSA-N. The full InChI is InChI=1S/C25H23F3N2O4.C24H21F3N2O4.C18H22N2O5.C14H16N2O3.C10H7F3O2.CH3I.CH4O.Cl2OS.Na.H/c1-29-20-9-7-17(22(32)34-2)15-19(20)24(23(29)33)11-13-30(14-12-24)21(31)10-8-16-5-3-4-6-18(16)25(26,27)28;1-33-21(31)16-6-8-19-18(14-16)23(22(32)28-19)10-12-29(13-11-23)20(30)9-7-15-4-2-3-5-17(15)24(25,26)27;1-17(2,3)25-16(24)20-8-6-18(7-9-20)12-10-11(14(21)22)4-5-13(12)19-15(18)23;1-19-12(17)9-2-3-11-10(8-9)14(13(18)16-11)4-6-15-7-5-14;11-10(12,13)8-4-2-1-3-7(8)5-6-9(14)15;2*1-2;1-4(2)3;;/h3-10,15H,11-14H2,1-2H3;2-9,14H,10-13H2,1H3,(H,28,32);4-5,10H,6-9H2,1-3H3,(H,19,23)(H,21,22);2-3,8,15H,4-7H2,1H3,(H,16,18);1-6H,(H,14,15);1H3;2H,1H3;;;/q;;;;;;;;+1;-1/b10-8+;9-7+;;;6-5+;;;;;.

What are the key properties of sodium;hydride;iodomethane;methanol;methyl 1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylate;methyl 2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate;methyl 2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylate;1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;thionyl dichloride;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid?

sodium;hydride;iodomethane;methanol;methyl 1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylate;methyl 2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate;methyl 2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylate;1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;thionyl dichloride;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 2070.68 g/mol, XLogP of 13.33, 10 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;hydride;iodomethane;methanol;methyl 1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylate;methyl 2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate;methyl 2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylate;1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;thionyl dichloride;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 158398393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).