(2-fluorophenyl)-(5-hydroxy-1-prop-2-enylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)methanone

C22H24FN2O2+ — CID 87890410

IUPAC(2-fluorophenyl)-(5-hydroxy-1-prop-2-enylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)methanone
SMILESC=CC[N+]1(C(=O)c2ccccc2F)CC2(CCNCC2)c2cc(O)ccc21
InChIInChI=1S/C22H23FN2O2/c1-2-13-25(21(27)17-5-3-4-6-19(17)23)15-22(9-11-24-12-10-22)18-14-16(26)7-8-20(18)25/h2-8,14,24H,1,9-13,15H2/p+1
InChIKeyIMUYDFHKJMJEMO-UHFFFAOYSA-O
MW367.44 g/mol
LogP3.50
Rot. Bonds3

About (2-fluorophenyl)-(5-hydroxy-1-prop-2-enylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)methanone

(2-fluorophenyl)-(5-hydroxy-1-prop-2-enylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)methanone (PubChem CID 87890410) has the molecular formula C22H24FN2O2+ and a molecular weight of 367.44 g/mol. Its IUPAC name is (2-fluorophenyl)-(5-hydroxy-1-prop-2-enylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-(5-hydroxy-1-prop-2-enylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)methanone
PubChem CID87890410
Molecular FormulaC22H24FN2O2+
Molecular Weight367.44 g/mol
Exact Mass367.18
IUPAC Name(2-fluorophenyl)-(5-hydroxy-1-prop-2-enylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)methanone
SMILESC=CC[N+]1(C(=O)c2ccccc2F)CC2(CCNCC2)c2cc(O)ccc21
InChIInChI=1S/C22H23FN2O2/c1-2-13-25(21(27)17-5-3-4-6-19(17)23)15-22(9-11-24-12-10-22)18-14-16(26)7-8-20(18)25/h2-8,14,24H,1,9-13,15H2/p+1
InChIKeyIMUYDFHKJMJEMO-UHFFFAOYSA-O
XLogP3.50
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(5-chloro-1-phenylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-(2-fluorophenyl)methanone
CID 87862502
[5-chloro-1-(2-chlorophenyl)spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2-fluorophenyl)methanone
CID 87862478
[1-(cyclopropylmethyl)-5-fluorospiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(4-fluorophenyl)methanone
CID 87890511
(4-ethylpiperidin-4-yl)-(2-fluorophenyl)methanone
CID 116568013
(E)-1-(2-fluorophenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 8855869
2-fluoro-4-hydroxy-N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methylbenzamide
CID 107675691
2-fluoro-5-hydroxy-N-(1-oxa-9-azaspiro[5.5]undecan-5-yl)benzamide
CID 137336157
4-[2-(2-fluoro-N-(2-fluorophenyl)anilino)-2-oxoethyl]piperidine-4-carboxylic acid
CID 170342174
spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopropane]-6-ol
CID 105436202
3-(2-fluorophenyl)-1-piperazin-1-ylbut-2-en-1-one
CID 126781789
2-fluoro-N-prop-2-enylbenzamide
CID 4125319
cyclopropyl-(2-fluorophenyl)methanone
CID 22750154

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-(5-hydroxy-1-prop-2-enylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)methanone?
The IUPAC name of (2-fluorophenyl)-(5-hydroxy-1-prop-2-enylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)methanone (CID 87890410) is (2-fluorophenyl)-(5-hydroxy-1-prop-2-enylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)methanone.
What is the SMILES notation for (2-fluorophenyl)-(5-hydroxy-1-prop-2-enylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)methanone?
The canonical SMILES for (2-fluorophenyl)-(5-hydroxy-1-prop-2-enylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)methanone is C=CC[N+]1(C(=O)c2ccccc2F)CC2(CCNCC2)c2cc(O)ccc21.
What is the InChIKey of (2-fluorophenyl)-(5-hydroxy-1-prop-2-enylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)methanone?
The InChIKey is IMUYDFHKJMJEMO-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23FN2O2/c1-2-13-25(21(27)17-5-3-4-6-19(17)23)15-22(9-11-24-12-10-22)18-14-16(26)7-8-20(18)25/h2-8,14,24H,1,9-13,15H2/p+1.
What are the key properties of (2-fluorophenyl)-(5-hydroxy-1-prop-2-enylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)methanone?
(2-fluorophenyl)-(5-hydroxy-1-prop-2-enylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)methanone has a molecular weight of 367.44 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-(5-hydroxy-1-prop-2-enylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)methanone is sourced from PubChem (CID 87890410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).