[1-(cyclopropylmethyl)-5-fluorospiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(4-fluorophenyl)methanone

C23H25F2N2O+ — CID 87890511

IUPAC[1-(cyclopropylmethyl)-5-fluorospiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)[N+]1(CC2CC2)CC2(CCNCC2)c2cc(F)ccc21
InChIInChI=1S/C23H25F2N2O/c24-18-5-3-17(4-6-18)22(28)27(14-16-1-2-16)15-23(9-11-26-12-10-23)20-13-19(25)7-8-21(20)27/h3-8,13,16,26H,1-2,9-12,14-15H2/q+1
InChIKeyQUXNSJMBVRQTTC-UHFFFAOYSA-N
MW383.46 g/mol
LogP4.16
Rot. Bonds3

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

[1-(cyclopropylmethyl)-5-fluorospiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(4-fluorophenyl)methanone (PubChem CID 87890511) has the molecular formula C23H25F2N2O+ and a molecular weight of 383.46 g/mol. Its IUPAC name is [1-(cyclopropylmethyl)-5-fluorospiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[1-(cyclopropylmethyl)-5-fluorospiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(4-fluorophenyl)methanone
PubChem CID87890511
Molecular FormulaC23H25F2N2O+
Molecular Weight383.46 g/mol
Exact Mass383.19
IUPAC Name[1-(cyclopropylmethyl)-5-fluorospiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)[N+]1(CC2CC2)CC2(CCNCC2)c2cc(F)ccc21
InChIInChI=1S/C23H25F2N2O/c24-18-5-3-17(4-6-18)22(28)27(14-16-1-2-16)15-23(9-11-26-12-10-23)20-13-19(25)7-8-21(20)27/h3-8,13,16,26H,1-2,9-12,14-15H2/q+1
InChIKeyQUXNSJMBVRQTTC-UHFFFAOYSA-N
XLogP4.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-fluorophenyl)-(5-hydroxy-1-prop-2-enylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)methanone
CID 87890410
N-(cyclopropylmethyl)-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-amine;dihydrochloride
CID 155857240
2-(5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-1-piperidin-4-ylethanol
CID 91582523
(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
cyclopropyl-(5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 118742218
CID 58295805
CID 58295805
1-[5-fluoro-2-(4-methylpiperidin-4-yl)phenyl]ethanone
CID 156796071
1-(7-fluorospiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)ethanone;hydrochloride
CID 155832997
6-fluorospiro[3H-indene-2,4'-piperidine]-1-one
CID 175058607
(2-amino-4-fluorophenyl)-piperidin-4-ylmethanone
CID 105479129
carbonic acid;cyclopropyl-(4-fluorophenyl)methanone
CID 70591136

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylmethyl)-5-fluorospiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [1-(cyclopropylmethyl)-5-fluorospiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(4-fluorophenyl)methanone (CID 87890511) is [1-(cyclopropylmethyl)-5-fluorospiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [1-(cyclopropylmethyl)-5-fluorospiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [1-(cyclopropylmethyl)-5-fluorospiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)[N+]1(CC2CC2)CC2(CCNCC2)c2cc(F)ccc21.
What is the InChIKey of [1-(cyclopropylmethyl)-5-fluorospiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is QUXNSJMBVRQTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N2O/c24-18-5-3-17(4-6-18)22(28)27(14-16-1-2-16)15-23(9-11-26-12-10-23)20-13-19(25)7-8-21(20)27/h3-8,13,16,26H,1-2,9-12,14-15H2/q+1.
What are the key properties of [1-(cyclopropylmethyl)-5-fluorospiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(4-fluorophenyl)methanone?
[1-(cyclopropylmethyl)-5-fluorospiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 383.46 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylmethyl)-5-fluorospiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 87890511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).