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

C25H23ClFN2O+ — CID 87862502

IUPAC(5-chloro-1-phenylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)[N+]1(c2ccccc2)CC2(CCNCC2)c2cc(Cl)ccc21
InChIInChI=1S/C25H23ClFN2O/c26-18-10-11-23-21(16-18)25(12-14-28-15-13-25)17-29(23,19-6-2-1-3-7-19)24(30)20-8-4-5-9-22(20)27/h1-11,16,28H,12-15,17H2/q+1
InChIKeyNQPADFWGTJFASP-UHFFFAOYSA-N
MW421.92 g/mol
LogP5.59
Rot. Bonds2

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

(5-chloro-1-phenylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-(2-fluorophenyl)methanone (PubChem CID 87862502) has the molecular formula C25H23ClFN2O+ and a molecular weight of 421.92 g/mol. Its IUPAC name is (5-chloro-1-phenylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name(5-chloro-1-phenylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-(2-fluorophenyl)methanone
PubChem CID87862502
Molecular FormulaC25H23ClFN2O+
Molecular Weight421.92 g/mol
Exact Mass421.15
IUPAC Name(5-chloro-1-phenylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)[N+]1(c2ccccc2)CC2(CCNCC2)c2cc(Cl)ccc21
InChIInChI=1S/C25H23ClFN2O/c26-18-10-11-23-21(16-18)25(12-14-28-15-13-25)17-29(23,19-6-2-1-3-7-19)24(30)20-8-4-5-9-22(20)27/h1-11,16,28H,12-15,17H2/q+1
InChIKeyNQPADFWGTJFASP-UHFFFAOYSA-N
XLogP5.59
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.92
LogP ≤ 55.59
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

[5-chloro-1-(2-chlorophenyl)spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2-fluorophenyl)methanone
CID 87862478
(2-fluorophenyl)-(5-hydroxy-1-prop-2-enylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)methanone
CID 87890410
(4-ethylpiperidin-4-yl)-(2-fluorophenyl)methanone
CID 116568013
(5-chloro-2-fluorophenyl)-(3,9-diazaspiro[5.5]undecan-3-yl)methanone
CID 117044862
[1-(cyclopropylmethyl)-5-fluorospiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(4-fluorophenyl)methanone
CID 87890511
4-(4-chloro-2-fluorophenyl)-4-methylpiperidine
CID 131580444
2,7-diazaspiro[4.4]nonan-2-yl-(2-fluorophenyl)methanone
CID 82038235
[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 108533710
5-chloro-2-fluoro-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide
CID 135113034
(2-fluorophenyl)-(2-piperidin-4-ylpyrrolidin-1-yl)methanone
CID 60978270
4-(3-chloro-2-fluorophenyl)piperidine-4-carboxylic acid
CID 82803603
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78850151

Frequently Asked Questions

What is the IUPAC name of (5-chloro-1-phenylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-(2-fluorophenyl)methanone?
The IUPAC name of (5-chloro-1-phenylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-(2-fluorophenyl)methanone (CID 87862502) is (5-chloro-1-phenylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-(2-fluorophenyl)methanone.
What is the SMILES notation for (5-chloro-1-phenylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-(2-fluorophenyl)methanone?
The canonical SMILES for (5-chloro-1-phenylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-(2-fluorophenyl)methanone is O=C(c1ccccc1F)[N+]1(c2ccccc2)CC2(CCNCC2)c2cc(Cl)ccc21.
What is the InChIKey of (5-chloro-1-phenylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-(2-fluorophenyl)methanone?
The InChIKey is NQPADFWGTJFASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN2O/c26-18-10-11-23-21(16-18)25(12-14-28-15-13-25)17-29(23,19-6-2-1-3-7-19)24(30)20-8-4-5-9-22(20)27/h1-11,16,28H,12-15,17H2/q+1.
What are the key properties of (5-chloro-1-phenylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-(2-fluorophenyl)methanone?
(5-chloro-1-phenylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-(2-fluorophenyl)methanone has a molecular weight of 421.92 g/mol, XLogP of 5.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1-phenylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-(2-fluorophenyl)methanone is sourced from PubChem (CID 87862502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).