1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carbaldehyde

C24H21F3N2O3 — CID 88934886

IUPAC1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carbaldehyde
SMILESCN1C(=O)C2(CCN(C(=O)/C=C/c3ccccc3C(F)(F)F)CC2)c2cc(C=O)ccc21
InChIInChI=1S/C24H21F3N2O3/c1-28-20-8-6-16(15-30)14-19(20)23(22(28)32)10-12-29(13-11-23)21(31)9-7-17-4-2-3-5-18(17)24(25,26)27/h2-9,14-15H,10-13H2,1H3/b9-7+
InChIKeyQWFYMXVZGMZSBG-VQHVLOKHSA-N
MW442.44 g/mol
LogP4.07
Rot. Bonds3

About 1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carbaldehyde

1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carbaldehyde (PubChem CID 88934886) has the molecular formula C24H21F3N2O3 and a molecular weight of 442.44 g/mol. Its IUPAC name is 1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carbaldehyde.

Molecular Properties

Compound Name1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carbaldehyde
PubChem CID88934886
Molecular FormulaC24H21F3N2O3
Molecular Weight442.44 g/mol
Exact Mass442.15
IUPAC Name1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carbaldehyde
SMILESCN1C(=O)C2(CCN(C(=O)/C=C/c3ccccc3C(F)(F)F)CC2)c2cc(C=O)ccc21
InChIInChI=1S/C24H21F3N2O3/c1-28-20-8-6-16(15-30)14-19(20)23(22(28)32)10-12-29(13-11-23)21(31)9-7-17-4-2-3-5-18(17)24(25,26)27/h2-9,14-15H,10-13H2,1H3/b9-7+
InChIKeyQWFYMXVZGMZSBG-VQHVLOKHSA-N
XLogP4.07
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carbaldehyde?
The IUPAC name of 1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carbaldehyde (CID 88934886) is 1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carbaldehyde.
What is the SMILES notation for 1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carbaldehyde?
The canonical SMILES for 1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carbaldehyde is CN1C(=O)C2(CCN(C(=O)/C=C/c3ccccc3C(F)(F)F)CC2)c2cc(C=O)ccc21.
What is the InChIKey of 1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carbaldehyde?
The InChIKey is QWFYMXVZGMZSBG-VQHVLOKHSA-N. The full InChI is InChI=1S/C24H21F3N2O3/c1-28-20-8-6-16(15-30)14-19(20)23(22(28)32)10-12-29(13-11-23)21(31)9-7-17-4-2-3-5-18(17)24(25,26)27/h2-9,14-15H,10-13H2,1H3/b9-7+.
What are the key properties of 1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carbaldehyde?
1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carbaldehyde has a molecular weight of 442.44 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carbaldehyde is sourced from PubChem (CID 88934886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).