[5-chloro-1-(2-phenoxyethyl)spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2,6-difluorophenyl)methanone

C27H26ClF2N2O2+ — CID 87862543

IUPAC[5-chloro-1-(2-phenoxyethyl)spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2,6-difluorophenyl)methanone
SMILESO=C(c1c(F)cccc1F)[N+]1(CCOc2ccccc2)CC2(CCNCC2)c2cc(Cl)ccc21
InChIInChI=1S/C27H26ClF2N2O2/c28-19-9-10-24-21(17-19)27(11-13-31-14-12-27)18-32(24,15-16-34-20-5-2-1-3-6-20)26(33)25-22(29)7-4-8-23(25)30/h1-10,17,31H,11-16,18H2/q+1
InChIKeyLEIBCIIIMFYBFU-UHFFFAOYSA-N
MW483.97 g/mol
LogP5.48
Rot. Bonds5

About [5-chloro-1-(2-phenoxyethyl)spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2,6-difluorophenyl)methanone

[5-chloro-1-(2-phenoxyethyl)spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2,6-difluorophenyl)methanone (PubChem CID 87862543) has the molecular formula C27H26ClF2N2O2+ and a molecular weight of 483.97 g/mol. Its IUPAC name is [5-chloro-1-(2-phenoxyethyl)spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2,6-difluorophenyl)methanone.

Molecular Properties

Compound Name[5-chloro-1-(2-phenoxyethyl)spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2,6-difluorophenyl)methanone
PubChem CID87862543
Molecular FormulaC27H26ClF2N2O2+
Molecular Weight483.97 g/mol
Exact Mass483.16
IUPAC Name[5-chloro-1-(2-phenoxyethyl)spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2,6-difluorophenyl)methanone
SMILESO=C(c1c(F)cccc1F)[N+]1(CCOc2ccccc2)CC2(CCNCC2)c2cc(Cl)ccc21
InChIInChI=1S/C27H26ClF2N2O2/c28-19-9-10-24-21(17-19)27(11-13-31-14-12-27)18-32(24,15-16-34-20-5-2-1-3-6-20)26(33)25-22(29)7-4-8-23(25)30/h1-10,17,31H,11-16,18H2/q+1
InChIKeyLEIBCIIIMFYBFU-UHFFFAOYSA-N
XLogP5.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.97
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-1-(2-phenoxyethyl)spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2,6-difluorophenyl)methanone?
The IUPAC name of [5-chloro-1-(2-phenoxyethyl)spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2,6-difluorophenyl)methanone (CID 87862543) is [5-chloro-1-(2-phenoxyethyl)spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2,6-difluorophenyl)methanone.
What is the SMILES notation for [5-chloro-1-(2-phenoxyethyl)spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2,6-difluorophenyl)methanone?
The canonical SMILES for [5-chloro-1-(2-phenoxyethyl)spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2,6-difluorophenyl)methanone is O=C(c1c(F)cccc1F)[N+]1(CCOc2ccccc2)CC2(CCNCC2)c2cc(Cl)ccc21.
What is the InChIKey of [5-chloro-1-(2-phenoxyethyl)spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2,6-difluorophenyl)methanone?
The InChIKey is LEIBCIIIMFYBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF2N2O2/c28-19-9-10-24-21(17-19)27(11-13-31-14-12-27)18-32(24,15-16-34-20-5-2-1-3-6-20)26(33)25-22(29)7-4-8-23(25)30/h1-10,17,31H,11-16,18H2/q+1.
What are the key properties of [5-chloro-1-(2-phenoxyethyl)spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2,6-difluorophenyl)methanone?
[5-chloro-1-(2-phenoxyethyl)spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2,6-difluorophenyl)methanone has a molecular weight of 483.97 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-1-(2-phenoxyethyl)spiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2,6-difluorophenyl)methanone is sourced from PubChem (CID 87862543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).