[5-chloro-1'-[2-(4-methylphenoxy)ethyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone

C27H27Cl2N3O2 — CID 53344848

IUPAC[5-chloro-1'-[2-(4-methylphenoxy)ethyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone
SMILESCc1ccc(OCCN2CCC3(CC2)CN(C(=O)c2ccnc(Cl)c2)c2ccc(Cl)cc23)cc1
InChIInChI=1S/C27H27Cl2N3O2/c1-19-2-5-22(6-3-19)34-15-14-31-12-9-27(10-13-31)18-32(24-7-4-21(28)17-23(24)27)26(33)20-8-11-30-25(29)16-20/h2-8,11,16-17H,9-10,12-15,18H2,1H3
InChIKeyDSLJWMVINAWAAI-UHFFFAOYSA-N
MW496.44 g/mol
LogP5.77
Rot. Bonds5

About [5-chloro-1'-[2-(4-methylphenoxy)ethyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone

[5-chloro-1'-[2-(4-methylphenoxy)ethyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone (PubChem CID 53344848) has the molecular formula C27H27Cl2N3O2 and a molecular weight of 496.44 g/mol. Its IUPAC name is [5-chloro-1'-[2-(4-methylphenoxy)ethyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone.

Molecular Properties

Compound Name[5-chloro-1'-[2-(4-methylphenoxy)ethyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone
PubChem CID53344848
Molecular FormulaC27H27Cl2N3O2
Molecular Weight496.44 g/mol
Exact Mass495.15
IUPAC Name[5-chloro-1'-[2-(4-methylphenoxy)ethyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone
SMILESCc1ccc(OCCN2CCC3(CC2)CN(C(=O)c2ccnc(Cl)c2)c2ccc(Cl)cc23)cc1
InChIInChI=1S/C27H27Cl2N3O2/c1-19-2-5-22(6-3-19)34-15-14-31-12-9-27(10-13-31)18-32(24-7-4-21(28)17-23(24)27)26(33)20-8-11-30-25(29)16-20/h2-8,11,16-17H,9-10,12-15,18H2,1H3
InChIKeyDSLJWMVINAWAAI-UHFFFAOYSA-N
XLogP5.77
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.44
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[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
[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)-[1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5-methoxyspiro[2H-indole-3,4'-piperidine]-1-yl]methanone
CID 53344855
methyl 4-[[1-(2-chloropyridine-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate
CID 23855468
1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-(2-chloropyridine-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-5-carbonitrile
CID 88587404
[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-isocyanospiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone
CID 58046566
(3-chlorophenyl)-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110638153
(2-chloro-4-pyridinyl)-(5-fluorospiro[2H-indole-3,4'-piperidin-1-ium]-1-yl)methanone chloride
CID 87375659
(2-chloro-4-pyridinyl)-spiro[2H-indole-3,4'-piperidin-1-ium]-1-ylmethanone
CID 58046543
(2-chloro-6-methyl-4-pyridinyl)-[5-chloro-1'-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
CID 53346058
[1'-(cyclopropylmethyl)-5-methoxyspiro[2H-indole-3,4'-piperidine]-1-yl]-(4-methylphenyl)methanone
CID 23933633
[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

Frequently Asked Questions

What is the IUPAC name of [5-chloro-1'-[2-(4-methylphenoxy)ethyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone?
The IUPAC name of [5-chloro-1'-[2-(4-methylphenoxy)ethyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone (CID 53344848) is [5-chloro-1'-[2-(4-methylphenoxy)ethyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone.
What is the SMILES notation for [5-chloro-1'-[2-(4-methylphenoxy)ethyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone?
The canonical SMILES for [5-chloro-1'-[2-(4-methylphenoxy)ethyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone is Cc1ccc(OCCN2CCC3(CC2)CN(C(=O)c2ccnc(Cl)c2)c2ccc(Cl)cc23)cc1.
What is the InChIKey of [5-chloro-1'-[2-(4-methylphenoxy)ethyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone?
The InChIKey is DSLJWMVINAWAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N3O2/c1-19-2-5-22(6-3-19)34-15-14-31-12-9-27(10-13-31)18-32(24-7-4-21(28)17-23(24)27)26(33)20-8-11-30-25(29)16-20/h2-8,11,16-17H,9-10,12-15,18H2,1H3.
What are the key properties of [5-chloro-1'-[2-(4-methylphenoxy)ethyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone?
[5-chloro-1'-[2-(4-methylphenoxy)ethyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone has a molecular weight of 496.44 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-1'-[2-(4-methylphenoxy)ethyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone is sourced from PubChem (CID 53344848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).