1-[5-fluoro-1'-(3-methylbut-2-enyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-methylbut-2-en-1-one

C22H29FN2O — CID 23733302

IUPAC1-[5-fluoro-1'-(3-methylbut-2-enyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=CCN1CCC2(CC1)CN(C(=O)C=C(C)C)c1ccc(F)cc12
InChIInChI=1S/C22H29FN2O/c1-16(2)7-10-24-11-8-22(9-12-24)15-25(21(26)13-17(3)4)20-6-5-18(23)14-19(20)22/h5-7,13-14H,8-12,15H2,1-4H3
InChIKeyJYXMWNTZTBQTMO-UHFFFAOYSA-N
MW356.49 g/mol
LogP4.44
Rot. Bonds3

About 1-[5-fluoro-1'-(3-methylbut-2-enyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-methylbut-2-en-1-one

1-[5-fluoro-1'-(3-methylbut-2-enyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-methylbut-2-en-1-one (PubChem CID 23733302) has the molecular formula C22H29FN2O and a molecular weight of 356.49 g/mol. Its IUPAC name is 1-[5-fluoro-1'-(3-methylbut-2-enyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-[5-fluoro-1'-(3-methylbut-2-enyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-methylbut-2-en-1-one
PubChem CID23733302
Molecular FormulaC22H29FN2O
Molecular Weight356.49 g/mol
Exact Mass356.23
IUPAC Name1-[5-fluoro-1'-(3-methylbut-2-enyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=CCN1CCC2(CC1)CN(C(=O)C=C(C)C)c1ccc(F)cc12
InChIInChI=1S/C22H29FN2O/c1-16(2)7-10-24-11-8-22(9-12-24)15-25(21(26)13-17(3)4)20-6-5-18(23)14-19(20)22/h5-7,13-14H,8-12,15H2,1-4H3
InChIKeyJYXMWNTZTBQTMO-UHFFFAOYSA-N
XLogP4.44
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[5-fluoro-1'-(3-methylbut-2-enyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-methylbut-2-en-1-one?
The IUPAC name of 1-[5-fluoro-1'-(3-methylbut-2-enyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-methylbut-2-en-1-one (CID 23733302) is 1-[5-fluoro-1'-(3-methylbut-2-enyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-[5-fluoro-1'-(3-methylbut-2-enyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-methylbut-2-en-1-one?
The canonical SMILES for 1-[5-fluoro-1'-(3-methylbut-2-enyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-methylbut-2-en-1-one is CC(C)=CCN1CCC2(CC1)CN(C(=O)C=C(C)C)c1ccc(F)cc12.
What is the InChIKey of 1-[5-fluoro-1'-(3-methylbut-2-enyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-methylbut-2-en-1-one?
The InChIKey is JYXMWNTZTBQTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O/c1-16(2)7-10-24-11-8-22(9-12-24)15-25(21(26)13-17(3)4)20-6-5-18(23)14-19(20)22/h5-7,13-14H,8-12,15H2,1-4H3.
What are the key properties of 1-[5-fluoro-1'-(3-methylbut-2-enyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-methylbut-2-en-1-one?
1-[5-fluoro-1'-(3-methylbut-2-enyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-methylbut-2-en-1-one has a molecular weight of 356.49 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-1'-(3-methylbut-2-enyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 23733302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).