1-ethyl-5-(1-methoxyethenyl)-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[indole-3,4'-piperidine]-2-one

C27H29F3N2O3 — CID 89415874

IUPAC1-ethyl-5-(1-methoxyethenyl)-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[indole-3,4'-piperidine]-2-one
SMILESC=C(OC)c1ccc2c(c1)C1(CCN(C(=O)CCc3ccccc3C(F)(F)F)CC1)C(=O)N2CC
InChIInChI=1S/C27H29F3N2O3/c1-4-32-23-11-9-20(18(2)35-3)17-22(23)26(25(32)34)13-15-31(16-14-26)24(33)12-10-19-7-5-6-8-21(19)27(28,29)30/h5-9,11,17H,2,4,10,12-16H2,1,3H3
InChIKeyFGBIJQVGNAFSFT-UHFFFAOYSA-N
MW486.53 g/mol
LogP5.18
Rot. Bonds6

About 1-ethyl-5-(1-methoxyethenyl)-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[indole-3,4'-piperidine]-2-one

1-ethyl-5-(1-methoxyethenyl)-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[indole-3,4'-piperidine]-2-one (PubChem CID 89415874) has the molecular formula C27H29F3N2O3 and a molecular weight of 486.53 g/mol. Its IUPAC name is 1-ethyl-5-(1-methoxyethenyl)-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1-ethyl-5-(1-methoxyethenyl)-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[indole-3,4'-piperidine]-2-one
PubChem CID89415874
Molecular FormulaC27H29F3N2O3
Molecular Weight486.53 g/mol
Exact Mass486.21
IUPAC Name1-ethyl-5-(1-methoxyethenyl)-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[indole-3,4'-piperidine]-2-one
SMILESC=C(OC)c1ccc2c(c1)C1(CCN(C(=O)CCc3ccccc3C(F)(F)F)CC1)C(=O)N2CC
InChIInChI=1S/C27H29F3N2O3/c1-4-32-23-11-9-20(18(2)35-3)17-22(23)26(25(32)34)13-15-31(16-14-26)24(33)12-10-19-7-5-6-8-21(19)27(28,29)30/h5-9,11,17H,2,4,10,12-16H2,1,3H3
InChIKeyFGBIJQVGNAFSFT-UHFFFAOYSA-N
XLogP5.18
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-(1-methoxyethenyl)-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 1-ethyl-5-(1-methoxyethenyl)-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[indole-3,4'-piperidine]-2-one (CID 89415874) is 1-ethyl-5-(1-methoxyethenyl)-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 1-ethyl-5-(1-methoxyethenyl)-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 1-ethyl-5-(1-methoxyethenyl)-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[indole-3,4'-piperidine]-2-one is C=C(OC)c1ccc2c(c1)C1(CCN(C(=O)CCc3ccccc3C(F)(F)F)CC1)C(=O)N2CC.
What is the InChIKey of 1-ethyl-5-(1-methoxyethenyl)-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is FGBIJQVGNAFSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O3/c1-4-32-23-11-9-20(18(2)35-3)17-22(23)26(25(32)34)13-15-31(16-14-26)24(33)12-10-19-7-5-6-8-21(19)27(28,29)30/h5-9,11,17H,2,4,10,12-16H2,1,3H3.
What are the key properties of 1-ethyl-5-(1-methoxyethenyl)-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[indole-3,4'-piperidine]-2-one?
1-ethyl-5-(1-methoxyethenyl)-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 486.53 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-(1-methoxyethenyl)-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 89415874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).