(2-chloro-4-pyridinyl)-spiro[2H-indole-3,4'-piperidin-1-ium]-1-ylmethanone

C18H19ClN3O+ — CID 58046543

IUPAC(2-chloro-4-pyridinyl)-spiro[2H-indole-3,4'-piperidin-1-ium]-1-ylmethanone
SMILESO=C(c1ccnc(Cl)c1)N1CC2(CC[NH2+]CC2)c2ccccc21
InChIInChI=1S/C18H18ClN3O/c19-16-11-13(5-8-21-16)17(23)22-12-18(6-9-20-10-7-18)14-3-1-2-4-15(14)22/h1-5,8,11,20H,6-7,9-10,12H2/p+1
InChIKeyPERSMMDWOAYJAE-UHFFFAOYSA-O
MW328.82 g/mol
LogP1.99
Rot. Bonds1

About (2-chloro-4-pyridinyl)-spiro[2H-indole-3,4'-piperidin-1-ium]-1-ylmethanone

(2-chloro-4-pyridinyl)-spiro[2H-indole-3,4'-piperidin-1-ium]-1-ylmethanone (PubChem CID 58046543) has the molecular formula C18H19ClN3O+ and a molecular weight of 328.82 g/mol. Its IUPAC name is (2-chloro-4-pyridinyl)-spiro[2H-indole-3,4'-piperidin-1-ium]-1-ylmethanone.

Molecular Properties

Compound Name(2-chloro-4-pyridinyl)-spiro[2H-indole-3,4'-piperidin-1-ium]-1-ylmethanone
PubChem CID58046543
Molecular FormulaC18H19ClN3O+
Molecular Weight328.82 g/mol
Exact Mass328.12
IUPAC Name(2-chloro-4-pyridinyl)-spiro[2H-indole-3,4'-piperidin-1-ium]-1-ylmethanone
SMILESO=C(c1ccnc(Cl)c1)N1CC2(CC[NH2+]CC2)c2ccccc21
InChIInChI=1S/C18H18ClN3O/c19-16-11-13(5-8-21-16)17(23)22-12-18(6-9-20-10-7-18)14-3-1-2-4-15(14)22/h1-5,8,11,20H,6-7,9-10,12H2/p+1
InChIKeyPERSMMDWOAYJAE-UHFFFAOYSA-O
XLogP1.99
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 51.99
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)-(5-fluorospiro[2H-indole-3,4'-piperidin-1-ium]-1-yl)methanone chloride
CID 87375659
(2-chloro-4-pyridinyl)-[4'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,1'-cyclohexane]-1-yl]methanone
CID 58641839
(2-chloro-4-pyridinyl)-spiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1-ylmethanone
CID 87321323
[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-(spiro[2H-indole-3,1'-cyclopentane]-1-carbonyl)pyridine-4-carboxylic acid
CID 122055995
phenyl(spiro[2H-indole-3,1'-cyclobutane]-1-yl)methanone
CID 166223400
methyl 4-[[1-(2-chloropyridine-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate
CID 23855468
[5-chloro-1'-[2-(4-methylphenoxy)ethyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone
CID 53344848
[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)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 51257923
[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-isocyanospiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone
CID 58046566
1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-(2-chloropyridine-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-5-carbonitrile
CID 88587404

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-pyridinyl)-spiro[2H-indole-3,4'-piperidin-1-ium]-1-ylmethanone?
The IUPAC name of (2-chloro-4-pyridinyl)-spiro[2H-indole-3,4'-piperidin-1-ium]-1-ylmethanone (CID 58046543) is (2-chloro-4-pyridinyl)-spiro[2H-indole-3,4'-piperidin-1-ium]-1-ylmethanone.
What is the SMILES notation for (2-chloro-4-pyridinyl)-spiro[2H-indole-3,4'-piperidin-1-ium]-1-ylmethanone?
The canonical SMILES for (2-chloro-4-pyridinyl)-spiro[2H-indole-3,4'-piperidin-1-ium]-1-ylmethanone is O=C(c1ccnc(Cl)c1)N1CC2(CC[NH2+]CC2)c2ccccc21.
What is the InChIKey of (2-chloro-4-pyridinyl)-spiro[2H-indole-3,4'-piperidin-1-ium]-1-ylmethanone?
The InChIKey is PERSMMDWOAYJAE-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18ClN3O/c19-16-11-13(5-8-21-16)17(23)22-12-18(6-9-20-10-7-18)14-3-1-2-4-15(14)22/h1-5,8,11,20H,6-7,9-10,12H2/p+1.
What are the key properties of (2-chloro-4-pyridinyl)-spiro[2H-indole-3,4'-piperidin-1-ium]-1-ylmethanone?
(2-chloro-4-pyridinyl)-spiro[2H-indole-3,4'-piperidin-1-ium]-1-ylmethanone has a molecular weight of 328.82 g/mol, XLogP of 1.99, 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)-spiro[2H-indole-3,4'-piperidin-1-ium]-1-ylmethanone is sourced from PubChem (CID 58046543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).