1-methyl-2-oxo-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid

C24H23F3N2O4 — CID 67224285

IUPAC1-methyl-2-oxo-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid
SMILESCN1C(=O)C2(CCN(C(=O)CCc3ccccc3C(F)(F)F)CC2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C24H23F3N2O4/c1-28-19-8-6-16(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/h2-6,8,14H,7,9-13H2,1H3,(H,31,32)
InChIKeySBTUQLKYSJOZKF-UHFFFAOYSA-N
MW460.45 g/mol
LogP3.87
Rot. Bonds4

About 1-methyl-2-oxo-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid

1-methyl-2-oxo-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid (PubChem CID 67224285) has the molecular formula C24H23F3N2O4 and a molecular weight of 460.45 g/mol. Its IUPAC name is 1-methyl-2-oxo-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-oxo-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid
PubChem CID67224285
Molecular FormulaC24H23F3N2O4
Molecular Weight460.45 g/mol
Exact Mass460.16
IUPAC Name1-methyl-2-oxo-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid
SMILESCN1C(=O)C2(CCN(C(=O)CCc3ccccc3C(F)(F)F)CC2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C24H23F3N2O4/c1-28-19-8-6-16(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/h2-6,8,14H,7,9-13H2,1H3,(H,31,32)
InChIKeySBTUQLKYSJOZKF-UHFFFAOYSA-N
XLogP3.87
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-oxo-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid?
The IUPAC name of 1-methyl-2-oxo-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid (CID 67224285) is 1-methyl-2-oxo-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid.
What is the SMILES notation for 1-methyl-2-oxo-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid?
The canonical SMILES for 1-methyl-2-oxo-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid is CN1C(=O)C2(CCN(C(=O)CCc3ccccc3C(F)(F)F)CC2)c2cc(C(=O)O)ccc21.
What is the InChIKey of 1-methyl-2-oxo-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid?
The InChIKey is SBTUQLKYSJOZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O4/c1-28-19-8-6-16(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/h2-6,8,14H,7,9-13H2,1H3,(H,31,32).
What are the key properties of 1-methyl-2-oxo-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid?
1-methyl-2-oxo-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid has a molecular weight of 460.45 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-oxo-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid is sourced from PubChem (CID 67224285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).