3-fluoro-2-hydroxy-5-(6-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carbonyl)benzaldehyde

C25H27FN2O3 — CID 163230030

IUPAC3-fluoro-2-hydroxy-5-(6-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carbonyl)benzaldehyde
SMILESO=Cc1cc(C(=O)N2CCC3(CCc4cc(N5CCCC5)ccc43)CC2)cc(F)c1O
InChIInChI=1S/C25H27FN2O3/c26-22-15-18(13-19(16-29)23(22)30)24(31)28-11-7-25(8-12-28)6-5-17-14-20(3-4-21(17)25)27-9-1-2-10-27/h3-4,13-16,30H,1-2,5-12H2
InChIKeyKKTIBNJDJILRFA-UHFFFAOYSA-N
MW422.50 g/mol
LogP4.06
Rot. Bonds3

About 3-fluoro-2-hydroxy-5-(6-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carbonyl)benzaldehyde

3-fluoro-2-hydroxy-5-(6-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carbonyl)benzaldehyde (PubChem CID 163230030) has the molecular formula C25H27FN2O3 and a molecular weight of 422.50 g/mol. Its IUPAC name is 3-fluoro-2-hydroxy-5-(6-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carbonyl)benzaldehyde.

Molecular Properties

Compound Name3-fluoro-2-hydroxy-5-(6-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carbonyl)benzaldehyde
PubChem CID163230030
Molecular FormulaC25H27FN2O3
Molecular Weight422.50 g/mol
Exact Mass422.20
IUPAC Name3-fluoro-2-hydroxy-5-(6-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carbonyl)benzaldehyde
SMILESO=Cc1cc(C(=O)N2CCC3(CCc4cc(N5CCCC5)ccc43)CC2)cc(F)c1O
InChIInChI=1S/C25H27FN2O3/c26-22-15-18(13-19(16-29)23(22)30)24(31)28-11-7-25(8-12-28)6-5-17-14-20(3-4-21(17)25)27-9-1-2-10-27/h3-4,13-16,30H,1-2,5-12H2
InChIKeyKKTIBNJDJILRFA-UHFFFAOYSA-N
XLogP4.06
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)sulfonylpiperidine-1-carbonyl]benzaldehyde
CID 163230423
3-fluoro-2-hydroxy-5-[3-(4-pyrrolidin-1-ylphenyl)pyrrolidine-1-carbonyl]benzaldehyde
CID 163230160
5-[(Z)-1-amino-2-(N-amino-4-pyrrolidin-1-ylanilino)ethenyl]-3-fluoro-2-hydroxybenzaldehyde
CID 155157452
3-fluoro-2-hydroxy-5-[(2S,3S)-3-methyl-2-(3-pyrrolidin-1-ylphenyl)morpholine-4-carbonyl]benzaldehyde
CID 170688087
[3-fluoro-4-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]methanone
CID 163230013
(3,4-difluorophenyl)-(5-pyrrolidin-1-yl-2,3-dihydroindol-1-yl)methanone
CID 110316006
3-fluoro-2-hydroxy-5-[2-(3-pyrrolidin-1-ylphenyl)ethyl]benzaldehyde
CID 167254120
[4-(2-hydroxy-5-pyrrolidin-1-ylphenyl)piperazin-1-yl]-phenylmethanone
CID 130451414
3-fluoro-2-hydroxy-5-[1-(3-pyrrolidin-1-ylphenyl)pyrazol-4-yl]benzaldehyde
CID 155143537
[4-(3,4-difluorophenyl)piperazin-1-yl]-phenylmethanone
CID 113081342
3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)imidazol-1-yl]benzaldehyde
CID 155143622
[2-fluoro-6-formyl-4-[4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carbonyl]phenyl] 2,2,2-trifluoroacetate
CID 174188451

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-hydroxy-5-(6-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carbonyl)benzaldehyde?
The IUPAC name of 3-fluoro-2-hydroxy-5-(6-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carbonyl)benzaldehyde (CID 163230030) is 3-fluoro-2-hydroxy-5-(6-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carbonyl)benzaldehyde.
What is the SMILES notation for 3-fluoro-2-hydroxy-5-(6-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carbonyl)benzaldehyde?
The canonical SMILES for 3-fluoro-2-hydroxy-5-(6-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carbonyl)benzaldehyde is O=Cc1cc(C(=O)N2CCC3(CCc4cc(N5CCCC5)ccc43)CC2)cc(F)c1O.
What is the InChIKey of 3-fluoro-2-hydroxy-5-(6-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carbonyl)benzaldehyde?
The InChIKey is KKTIBNJDJILRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O3/c26-22-15-18(13-19(16-29)23(22)30)24(31)28-11-7-25(8-12-28)6-5-17-14-20(3-4-21(17)25)27-9-1-2-10-27/h3-4,13-16,30H,1-2,5-12H2.
What are the key properties of 3-fluoro-2-hydroxy-5-(6-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carbonyl)benzaldehyde?
3-fluoro-2-hydroxy-5-(6-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carbonyl)benzaldehyde has a molecular weight of 422.50 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-hydroxy-5-(6-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carbonyl)benzaldehyde is sourced from PubChem (CID 163230030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).