2-[4-bromo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetaldehyde

C25H23BrF3NO2 — CID 143857065

IUPAC2-[4-bromo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetaldehyde
SMILESO=CCC1CC2(CCN(C(=O)/C=C/c3ccccc3C(F)(F)F)CC2)c2c(Br)cccc21
InChIInChI=1S/C25H23BrF3NO2/c26-21-7-3-5-19-18(10-15-31)16-24(23(19)21)11-13-30(14-12-24)22(32)9-8-17-4-1-2-6-20(17)25(27,28)29/h1-9,15,18H,10-14,16H2/b9-8+
InChIKeyPXAGHPVAFUVTKG-CMDGGOBGSA-N
MW506.36 g/mol
LogP6.12
Rot. Bonds4

About 2-[4-bromo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetaldehyde

2-[4-bromo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetaldehyde (PubChem CID 143857065) has the molecular formula C25H23BrF3NO2 and a molecular weight of 506.36 g/mol. Its IUPAC name is 2-[4-bromo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-bromo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetaldehyde
PubChem CID143857065
Molecular FormulaC25H23BrF3NO2
Molecular Weight506.36 g/mol
Exact Mass505.09
IUPAC Name2-[4-bromo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetaldehyde
SMILESO=CCC1CC2(CCN(C(=O)/C=C/c3ccccc3C(F)(F)F)CC2)c2c(Br)cccc21
InChIInChI=1S/C25H23BrF3NO2/c26-21-7-3-5-19-18(10-15-31)16-24(23(19)21)11-13-30(14-12-24)22(32)9-8-17-4-1-2-6-20(17)25(27,28)29/h1-9,15,18H,10-14,16H2/b9-8+
InChIKeyPXAGHPVAFUVTKG-CMDGGOBGSA-N
XLogP6.12
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.36
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[4-bromo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetaldehyde?
The IUPAC name of 2-[4-bromo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetaldehyde (CID 143857065) is 2-[4-bromo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetaldehyde.
What is the SMILES notation for 2-[4-bromo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetaldehyde?
The canonical SMILES for 2-[4-bromo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetaldehyde is O=CCC1CC2(CCN(C(=O)/C=C/c3ccccc3C(F)(F)F)CC2)c2c(Br)cccc21.
What is the InChIKey of 2-[4-bromo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetaldehyde?
The InChIKey is PXAGHPVAFUVTKG-CMDGGOBGSA-N. The full InChI is InChI=1S/C25H23BrF3NO2/c26-21-7-3-5-19-18(10-15-31)16-24(23(19)21)11-13-30(14-12-24)22(32)9-8-17-4-1-2-6-20(17)25(27,28)29/h1-9,15,18H,10-14,16H2/b9-8+.
What are the key properties of 2-[4-bromo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetaldehyde?
2-[4-bromo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetaldehyde has a molecular weight of 506.36 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetaldehyde is sourced from PubChem (CID 143857065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).