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

C25H22Cl2FN2O+ — CID 87862478

IUPAC[5-chloro-1-(2-chlorophenyl)spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)[N+]1(c2ccccc2Cl)CC2(CCNCC2)c2cc(Cl)ccc21
InChIInChI=1S/C25H22Cl2FN2O/c26-17-9-10-22-19(15-17)25(11-13-29-14-12-25)16-30(22,23-8-4-2-6-20(23)27)24(31)18-5-1-3-7-21(18)28/h1-10,15,29H,11-14,16H2/q+1
InChIKeyKYSIDLZXTAFLCE-UHFFFAOYSA-N
MW456.37 g/mol
LogP6.25
Rot. Bonds2

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

[5-chloro-1-(2-chlorophenyl)spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2-fluorophenyl)methanone (PubChem CID 87862478) has the molecular formula C25H22Cl2FN2O+ and a molecular weight of 456.37 g/mol. Its IUPAC name is [5-chloro-1-(2-chlorophenyl)spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[5-chloro-1-(2-chlorophenyl)spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2-fluorophenyl)methanone
PubChem CID87862478
Molecular FormulaC25H22Cl2FN2O+
Molecular Weight456.37 g/mol
Exact Mass455.11
IUPAC Name[5-chloro-1-(2-chlorophenyl)spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)[N+]1(c2ccccc2Cl)CC2(CCNCC2)c2cc(Cl)ccc21
InChIInChI=1S/C25H22Cl2FN2O/c26-17-9-10-22-19(15-17)25(11-13-29-14-12-25)16-30(22,23-8-4-2-6-20(23)27)24(31)18-5-1-3-7-21(18)28/h1-10,15,29H,11-14,16H2/q+1
InChIKeyKYSIDLZXTAFLCE-UHFFFAOYSA-N
XLogP6.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.37
LogP ≤ 56.25
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-phenylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-(2-fluorophenyl)methanone
CID 87862502
(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
[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 108533710
(5-chloro-2-fluorophenyl)-piperazin-1-ylmethanone
CID 16769233
(5-chloro-2-fluorophenyl)-(3,9-diazaspiro[5.5]undecan-3-yl)methanone
CID 117044862
4-(3-chloro-2-fluorophenyl)piperidine-4-carboxylic acid
CID 82803603
[1-(cyclopropylmethyl)-5-fluorospiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(4-fluorophenyl)methanone
CID 87890511
1-chloro-2-fluorobenzene;propan-2-one
CID 174355607
(5-chloro-2-fluorophenyl)-pyrrolidin-3-ylmethanone
CID 116916892
3-(2-fluorophenyl)-1-piperazin-1-ylbut-2-en-1-one
CID 126781789
(4,6-dichloro-1H-indol-3-yl)-(2-fluorophenyl)methanone
CID 103427771

Frequently Asked Questions

What is the IUPAC name of [5-chloro-1-(2-chlorophenyl)spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [5-chloro-1-(2-chlorophenyl)spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2-fluorophenyl)methanone (CID 87862478) is [5-chloro-1-(2-chlorophenyl)spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [5-chloro-1-(2-chlorophenyl)spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [5-chloro-1-(2-chlorophenyl)spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2-fluorophenyl)methanone is O=C(c1ccccc1F)[N+]1(c2ccccc2Cl)CC2(CCNCC2)c2cc(Cl)ccc21.
What is the InChIKey of [5-chloro-1-(2-chlorophenyl)spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2-fluorophenyl)methanone?
The InChIKey is KYSIDLZXTAFLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2FN2O/c26-17-9-10-22-19(15-17)25(11-13-29-14-12-25)16-30(22,23-8-4-2-6-20(23)27)24(31)18-5-1-3-7-21(18)28/h1-10,15,29H,11-14,16H2/q+1.
What are the key properties of [5-chloro-1-(2-chlorophenyl)spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2-fluorophenyl)methanone?
[5-chloro-1-(2-chlorophenyl)spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2-fluorophenyl)methanone has a molecular weight of 456.37 g/mol, XLogP of 6.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-1-(2-chlorophenyl)spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 87862478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).