(2-chloro-4-pyridinyl)-(5-fluorospiro[2H-indole-3,4'-piperidin-1-ium]-1-yl)methanone chloride

C18H18Cl2FN3O — CID 87375659

IUPAC(2-chloro-4-pyridinyl)-(5-fluorospiro[2H-indole-3,4'-piperidin-1-ium]-1-yl)methanone chloride
SMILESO=C(c1ccnc(Cl)c1)N1CC2(CC[NH2+]CC2)c2cc(F)ccc21.[Cl-]
InChIInChI=1S/C18H17ClFN3O.ClH/c19-16-9-12(3-6-22-16)17(24)23-11-18(4-7-21-8-5-18)14-10-13(20)1-2-15(14)23;/h1-3,6,9-10,21H,4-5,7-8,11H2;1H
InChIKeyCUSPQCHIEFXIBU-UHFFFAOYSA-N
MW382.27 g/mol
LogP-0.87
Rot. Bonds1

About (2-chloro-4-pyridinyl)-(5-fluorospiro[2H-indole-3,4'-piperidin-1-ium]-1-yl)methanone chloride

(2-chloro-4-pyridinyl)-(5-fluorospiro[2H-indole-3,4'-piperidin-1-ium]-1-yl)methanone chloride (PubChem CID 87375659) has the molecular formula C18H18Cl2FN3O and a molecular weight of 382.27 g/mol. Its IUPAC name is (2-chloro-4-pyridinyl)-(5-fluorospiro[2H-indole-3,4'-piperidin-1-ium]-1-yl)methanone chloride.

Molecular Properties

Compound Name(2-chloro-4-pyridinyl)-(5-fluorospiro[2H-indole-3,4'-piperidin-1-ium]-1-yl)methanone chloride
PubChem CID87375659
Molecular FormulaC18H18Cl2FN3O
Molecular Weight382.27 g/mol
Exact Mass381.08
IUPAC Name(2-chloro-4-pyridinyl)-(5-fluorospiro[2H-indole-3,4'-piperidin-1-ium]-1-yl)methanone chloride
SMILESO=C(c1ccnc(Cl)c1)N1CC2(CC[NH2+]CC2)c2cc(F)ccc21.[Cl-]
InChIInChI=1S/C18H17ClFN3O.ClH/c19-16-9-12(3-6-22-16)17(24)23-11-18(4-7-21-8-5-18)14-10-13(20)1-2-15(14)23;/h1-3,6,9-10,21H,4-5,7-8,11H2;1H
InChIKeyCUSPQCHIEFXIBU-UHFFFAOYSA-N
XLogP-0.87
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.27
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-4-pyridinyl)-spiro[2H-indole-3,4'-piperidin-1-ium]-1-ylmethanone
CID 58046543
methyl 4-[[1-(2-chloropyridine-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate
CID 23855468
[5-chloro-1'-[3-(4-chlorophenyl)-3-fluoroprop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone
CID 76672262
(2-chloro-4-pyridinyl)-[1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5-methoxyspiro[2H-indole-3,4'-piperidine]-1-yl]methanone
CID 53344855
(3,5-dichlorophenyl)-(5-fluoro-1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)methanone
CID 23989391
[5-chloro-1'-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-fluoro-4-pyridinyl)methanone
CID 53345415
[5-chloro-1'-[2-(4-methylphenoxy)ethyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone
CID 53344848
[1-(4,6-dichloropyridine-2-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(3,4-dimethoxyphenyl)methanone
CID 171698730
[5-chloro-1'-[3-(4-chlorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-azepane]-1-yl]-(2-chloro-4-pyridinyl)methanone
CID 76609022
(2-chloro-4-pyridinyl)-spiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1-ylmethanone
CID 87321323
(2-chloro-4-pyridinyl)-[4'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,1'-cyclohexane]-1-yl]methanone
CID 58641839
[1'-(cyclopropylmethyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-(3,5-dichlorophenyl)methanone
CID 59004130

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-pyridinyl)-(5-fluorospiro[2H-indole-3,4'-piperidin-1-ium]-1-yl)methanone chloride?
The IUPAC name of (2-chloro-4-pyridinyl)-(5-fluorospiro[2H-indole-3,4'-piperidin-1-ium]-1-yl)methanone chloride (CID 87375659) is (2-chloro-4-pyridinyl)-(5-fluorospiro[2H-indole-3,4'-piperidin-1-ium]-1-yl)methanone chloride.
What is the SMILES notation for (2-chloro-4-pyridinyl)-(5-fluorospiro[2H-indole-3,4'-piperidin-1-ium]-1-yl)methanone chloride?
The canonical SMILES for (2-chloro-4-pyridinyl)-(5-fluorospiro[2H-indole-3,4'-piperidin-1-ium]-1-yl)methanone chloride is O=C(c1ccnc(Cl)c1)N1CC2(CC[NH2+]CC2)c2cc(F)ccc21.[Cl-].
What is the InChIKey of (2-chloro-4-pyridinyl)-(5-fluorospiro[2H-indole-3,4'-piperidin-1-ium]-1-yl)methanone chloride?
The InChIKey is CUSPQCHIEFXIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O.ClH/c19-16-9-12(3-6-22-16)17(24)23-11-18(4-7-21-8-5-18)14-10-13(20)1-2-15(14)23;/h1-3,6,9-10,21H,4-5,7-8,11H2;1H.
What are the key properties of (2-chloro-4-pyridinyl)-(5-fluorospiro[2H-indole-3,4'-piperidin-1-ium]-1-yl)methanone chloride?
(2-chloro-4-pyridinyl)-(5-fluorospiro[2H-indole-3,4'-piperidin-1-ium]-1-yl)methanone chloride has a molecular weight of 382.27 g/mol, XLogP of -0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-pyridinyl)-(5-fluorospiro[2H-indole-3,4'-piperidin-1-ium]-1-yl)methanone chloride is sourced from PubChem (CID 87375659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).