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

C23H21F3N2O3 — CID 90804965

IUPAC1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C1(CCN(C(=O)C=Cc3ccccc3C(F)(F)F)CC1)CN2
InChIInChI=1S/C23H21F3N2O3/c24-23(25,26)17-4-2-1-3-15(17)6-8-20(29)28-11-9-22(10-12-28)14-27-19-7-5-16(21(30)31)13-18(19)22/h1-8,13,27H,9-12,14H2,(H,30,31)
InChIKeyJSINFGFHMIHEPK-UHFFFAOYSA-N
MW430.43 g/mol
LogP4.40
Rot. Bonds3

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

1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-5-carboxylic acid (PubChem CID 90804965) has the molecular formula C23H21F3N2O3 and a molecular weight of 430.43 g/mol. Its IUPAC name is 1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-5-carboxylic acid.

Molecular Properties

Compound Name1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-5-carboxylic acid
PubChem CID90804965
Molecular FormulaC23H21F3N2O3
Molecular Weight430.43 g/mol
Exact Mass430.15
IUPAC Name1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C1(CCN(C(=O)C=Cc3ccccc3C(F)(F)F)CC1)CN2
InChIInChI=1S/C23H21F3N2O3/c24-23(25,26)17-4-2-1-3-15(17)6-8-20(29)28-11-9-22(10-12-28)14-27-19-7-5-16(21(30)31)13-18(19)22/h1-8,13,27H,9-12,14H2,(H,30,31)
InChIKeyJSINFGFHMIHEPK-UHFFFAOYSA-N
XLogP4.40
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-5-carboxylic acid?
The IUPAC name of 1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-5-carboxylic acid (CID 90804965) is 1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-5-carboxylic acid.
What is the SMILES notation for 1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-5-carboxylic acid?
The canonical SMILES for 1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-5-carboxylic acid is O=C(O)c1ccc2c(c1)C1(CCN(C(=O)C=Cc3ccccc3C(F)(F)F)CC1)CN2.
What is the InChIKey of 1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-5-carboxylic acid?
The InChIKey is JSINFGFHMIHEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O3/c24-23(25,26)17-4-2-1-3-15(17)6-8-20(29)28-11-9-22(10-12-28)14-27-19-7-5-16(21(30)31)13-18(19)22/h1-8,13,27H,9-12,14H2,(H,30,31).
What are the key properties of 1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-5-carboxylic acid?
1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-5-carboxylic acid has a molecular weight of 430.43 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-5-carboxylic acid is sourced from PubChem (CID 90804965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).