1-methyl-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one

C23H21F3N2O2 — CID 67224028

IUPAC1-methyl-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one
SMILESCN1C(=O)C2(CCN(C(=O)C=Cc3ccccc3C(F)(F)F)CC2)c2ccccc21
InChIInChI=1S/C23H21F3N2O2/c1-27-19-9-5-4-8-18(19)22(21(27)30)12-14-28(15-13-22)20(29)11-10-16-6-2-3-7-17(16)23(24,25)26/h2-11H,12-15H2,1H3
InChIKeyPBIATEATCXZUGY-UHFFFAOYSA-N
MW414.43 g/mol
LogP4.26
Rot. Bonds2

About 1-methyl-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one

1-methyl-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one (PubChem CID 67224028) has the molecular formula C23H21F3N2O2 and a molecular weight of 414.43 g/mol. Its IUPAC name is 1-methyl-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1-methyl-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one
PubChem CID67224028
Molecular FormulaC23H21F3N2O2
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Name1-methyl-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one
SMILESCN1C(=O)C2(CCN(C(=O)C=Cc3ccccc3C(F)(F)F)CC2)c2ccccc21
InChIInChI=1S/C23H21F3N2O2/c1-27-19-9-5-4-8-18(19)22(21(27)30)12-14-28(15-13-22)20(29)11-10-16-6-2-3-7-17(16)23(24,25)26/h2-11H,12-15H2,1H3
InChIKeyPBIATEATCXZUGY-UHFFFAOYSA-N
XLogP4.26
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 1-methyl-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one (CID 67224028) is 1-methyl-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 1-methyl-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 1-methyl-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one is CN1C(=O)C2(CCN(C(=O)C=Cc3ccccc3C(F)(F)F)CC2)c2ccccc21.
What is the InChIKey of 1-methyl-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is PBIATEATCXZUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O2/c1-27-19-9-5-4-8-18(19)22(21(27)30)12-14-28(15-13-22)20(29)11-10-16-6-2-3-7-17(16)23(24,25)26/h2-11H,12-15H2,1H3.
What are the key properties of 1-methyl-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one?
1-methyl-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 414.43 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 67224028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).