lithium;methyl 1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylate;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid;hydroxide

C49H45F6LiN4O9 — CID 161053487

IUPAClithium;methyl 1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylate;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid;hydroxide
SMILESCN1C(=O)C2(CCN(C(=O)/C=C/c3ccccc3C(F)(F)F)CC2)c2cc(C(=O)O)ccc21.COC(=O)c1ccc2c(c1)C1(CCN(C(=O)/C=C/c3ccccc3C(F)(F)F)CC1)C(=O)N2C.[Li+].[OH-]
InChIInChI=1S/C25H23F3N2O4.C24H21F3N2O4.Li.H2O/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;1-28-19-8-6-16(21(31)32)14-18(19)23(22(28)33)10-12-29(13-11-23)20(30)9-7-15-4-2-3-5-17(15)24(25,26)27;;/h3-10,15H,11-14H2,1-2H3;2-9,14H,10-13H2,1H3,(H,31,32);;1H2/q;;+1;/p-1/b10-8+;9-7+;;
InChIKeyUCLDDMXJQYOIOX-OBUFCXAPSA-M
MW954.85 g/mol
LogP4.82
Rot. Bonds6

About lithium;methyl 1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylate;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid;hydroxide

lithium;methyl 1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylate;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid;hydroxide (PubChem CID 161053487) has the molecular formula C49H45F6LiN4O9 and a molecular weight of 954.85 g/mol. Its IUPAC name is lithium;methyl 1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylate;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid;hydroxide.

Molecular Properties

Compound Namelithium;methyl 1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylate;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid;hydroxide
PubChem CID161053487
Molecular FormulaC49H45F6LiN4O9
Molecular Weight954.85 g/mol
Exact Mass954.33
IUPAC Namelithium;methyl 1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylate;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid;hydroxide
SMILESCN1C(=O)C2(CCN(C(=O)/C=C/c3ccccc3C(F)(F)F)CC2)c2cc(C(=O)O)ccc21.COC(=O)c1ccc2c(c1)C1(CCN(C(=O)/C=C/c3ccccc3C(F)(F)F)CC1)C(=O)N2C.[Li+].[OH-]
InChIInChI=1S/C25H23F3N2O4.C24H21F3N2O4.Li.H2O/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;1-28-19-8-6-16(21(31)32)14-18(19)23(22(28)33)10-12-29(13-11-23)20(30)9-7-15-4-2-3-5-17(15)24(25,26)27;;/h3-10,15H,11-14H2,1-2H3;2-9,14H,10-13H2,1H3,(H,31,32);;1H2/q;;+1;/p-1/b10-8+;9-7+;;
InChIKeyUCLDDMXJQYOIOX-OBUFCXAPSA-M
XLogP4.82
TPSA174.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500954.85
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze lithium;methyl 1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylate;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;methyl 1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylate;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid;hydroxide?
The IUPAC name of lithium;methyl 1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylate;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid;hydroxide (CID 161053487) is lithium;methyl 1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylate;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid;hydroxide.
What is the SMILES notation for lithium;methyl 1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylate;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid;hydroxide?
The canonical SMILES for lithium;methyl 1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylate;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid;hydroxide is CN1C(=O)C2(CCN(C(=O)/C=C/c3ccccc3C(F)(F)F)CC2)c2cc(C(=O)O)ccc21.COC(=O)c1ccc2c(c1)C1(CCN(C(=O)/C=C/c3ccccc3C(F)(F)F)CC1)C(=O)N2C.[Li+].[OH-].
What is the InChIKey of lithium;methyl 1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylate;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid;hydroxide?
The InChIKey is UCLDDMXJQYOIOX-OBUFCXAPSA-M. The full InChI is InChI=1S/C25H23F3N2O4.C24H21F3N2O4.Li.H2O/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;1-28-19-8-6-16(21(31)32)14-18(19)23(22(28)33)10-12-29(13-11-23)20(30)9-7-15-4-2-3-5-17(15)24(25,26)27;;/h3-10,15H,11-14H2,1-2H3;2-9,14H,10-13H2,1H3,(H,31,32);;1H2/q;;+1;/p-1/b10-8+;9-7+;;.
What are the key properties of lithium;methyl 1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylate;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid;hydroxide?
lithium;methyl 1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylate;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid;hydroxide has a molecular weight of 954.85 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;methyl 1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylate;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid;hydroxide is sourced from PubChem (CID 161053487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).