1-methyl-2-oxo-1-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indol-1-ium-3,4'-piperidine]-5-carboxylic acid

C24H22F3N2O4+ — CID 68791944

IUPAC1-methyl-2-oxo-1-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indol-1-ium-3,4'-piperidine]-5-carboxylic acid
SMILESC[N+]1(C(=O)C=Cc2ccccc2C(F)(F)F)C(=O)C2(CCNCC2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C24H21F3N2O4/c1-29(20(30)9-7-15-4-2-3-5-17(15)24(25,26)27)19-8-6-16(21(31)32)14-18(19)23(22(29)33)10-12-28-13-11-23/h2-9,14,28H,10-13H2,1H3/p+1
InChIKeyCYMXCHYMNMMKGH-UHFFFAOYSA-O
MW459.44 g/mol
LogP3.74
Rot. Bonds3

About 1-methyl-2-oxo-1-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indol-1-ium-3,4'-piperidine]-5-carboxylic acid

1-methyl-2-oxo-1-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indol-1-ium-3,4'-piperidine]-5-carboxylic acid (PubChem CID 68791944) has the molecular formula C24H22F3N2O4+ and a molecular weight of 459.44 g/mol. Its IUPAC name is 1-methyl-2-oxo-1-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indol-1-ium-3,4'-piperidine]-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-oxo-1-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indol-1-ium-3,4'-piperidine]-5-carboxylic acid
PubChem CID68791944
Molecular FormulaC24H22F3N2O4+
Molecular Weight459.44 g/mol
Exact Mass459.15
IUPAC Name1-methyl-2-oxo-1-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indol-1-ium-3,4'-piperidine]-5-carboxylic acid
SMILESC[N+]1(C(=O)C=Cc2ccccc2C(F)(F)F)C(=O)C2(CCNCC2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C24H21F3N2O4/c1-29(20(30)9-7-15-4-2-3-5-17(15)24(25,26)27)19-8-6-16(21(31)32)14-18(19)23(22(29)33)10-12-28-13-11-23/h2-9,14,28H,10-13H2,1H3/p+1
InChIKeyCYMXCHYMNMMKGH-UHFFFAOYSA-O
XLogP3.74
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-oxo-1-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indol-1-ium-3,4'-piperidine]-5-carboxylic acid?
The IUPAC name of 1-methyl-2-oxo-1-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indol-1-ium-3,4'-piperidine]-5-carboxylic acid (CID 68791944) is 1-methyl-2-oxo-1-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indol-1-ium-3,4'-piperidine]-5-carboxylic acid.
What is the SMILES notation for 1-methyl-2-oxo-1-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indol-1-ium-3,4'-piperidine]-5-carboxylic acid?
The canonical SMILES for 1-methyl-2-oxo-1-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indol-1-ium-3,4'-piperidine]-5-carboxylic acid is C[N+]1(C(=O)C=Cc2ccccc2C(F)(F)F)C(=O)C2(CCNCC2)c2cc(C(=O)O)ccc21.
What is the InChIKey of 1-methyl-2-oxo-1-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indol-1-ium-3,4'-piperidine]-5-carboxylic acid?
The InChIKey is CYMXCHYMNMMKGH-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H21F3N2O4/c1-29(20(30)9-7-15-4-2-3-5-17(15)24(25,26)27)19-8-6-16(21(31)32)14-18(19)23(22(29)33)10-12-28-13-11-23/h2-9,14,28H,10-13H2,1H3/p+1.
What are the key properties of 1-methyl-2-oxo-1-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indol-1-ium-3,4'-piperidine]-5-carboxylic acid?
1-methyl-2-oxo-1-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indol-1-ium-3,4'-piperidine]-5-carboxylic acid has a molecular weight of 459.44 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-oxo-1-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indol-1-ium-3,4'-piperidine]-5-carboxylic acid is sourced from PubChem (CID 68791944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).