[1-(4,6-dichloropyridine-2-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(3,4-dimethoxyphenyl)methanone

C27H24Cl2FN3O4 — CID 171698730

IUPAC[1-(4,6-dichloropyridine-2-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC3(CC2)CN(C(=O)c2cc(Cl)cc(Cl)n2)c2ccc(F)cc23)cc1OC
InChIInChI=1S/C27H24Cl2FN3O4/c1-36-22-6-3-16(11-23(22)37-2)25(34)32-9-7-27(8-10-32)15-33(21-5-4-18(30)14-19(21)27)26(35)20-12-17(28)13-24(29)31-20/h3-6,11-14H,7-10,15H2,1-2H3
InChIKeyYRVWUWTZJRMUBB-UHFFFAOYSA-N
MW544.41 g/mol
LogP5.38
Rot. Bonds4

About [1-(4,6-dichloropyridine-2-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(3,4-dimethoxyphenyl)methanone

[1-(4,6-dichloropyridine-2-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(3,4-dimethoxyphenyl)methanone (PubChem CID 171698730) has the molecular formula C27H24Cl2FN3O4 and a molecular weight of 544.41 g/mol. Its IUPAC name is [1-(4,6-dichloropyridine-2-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[1-(4,6-dichloropyridine-2-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(3,4-dimethoxyphenyl)methanone
PubChem CID171698730
Molecular FormulaC27H24Cl2FN3O4
Molecular Weight544.41 g/mol
Exact Mass543.11
IUPAC Name[1-(4,6-dichloropyridine-2-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC3(CC2)CN(C(=O)c2cc(Cl)cc(Cl)n2)c2ccc(F)cc23)cc1OC
InChIInChI=1S/C27H24Cl2FN3O4/c1-36-22-6-3-16(11-23(22)37-2)25(34)32-9-7-27(8-10-32)15-33(21-5-4-18(30)14-19(21)27)26(35)20-12-17(28)13-24(29)31-20/h3-6,11-14H,7-10,15H2,1-2H3
InChIKeyYRVWUWTZJRMUBB-UHFFFAOYSA-N
XLogP5.38
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.41
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dichlorophenyl)-(5-fluoro-1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)methanone
CID 23989391
methyl 4-[[1-(2-chloropyridine-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate
CID 23855468
(3,4-dimethoxyphenyl)-[5-methyl-1-[2-methyl-3-(trifluoromethyl)benzoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]methanone
CID 171684810
3-(3,4-difluorophenyl)-1-[1'-(3,5-dimethoxy-4-methylbenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]propan-1-one
CID 171683529
(2-chloro-4-pyridinyl)-(5-fluorospiro[2H-indole-3,4'-piperidin-1-ium]-1-yl)methanone chloride
CID 87375659
[1-(2,6-dichloropyridine-3-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 171683969
5-fluorospiro[2H-indole-3,4'-piperidine]-1,1'-dicarboxylic acid
CID 149159822
[1-(2-chloro-5-methylsulfonylbenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(4-ethylphenyl)methanone
CID 171678394
[5-fluoro-1-[4-(methylamino)-1,2,5-thiadiazole-3-carbonyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-(4-phenoxyphenyl)methanone
CID 171684597
[1'-(cyclopropylmethyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-(3,5-dichlorophenyl)methanone
CID 59004130
ethyl 4-[5-fluoro-1-(4-methoxybenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate
CID 11518875
(E)-N-benzyl-4-[1'-(3,4-dichlorobenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-4-oxobut-2-enamide
CID 171683646

Frequently Asked Questions

What is the IUPAC name of [1-(4,6-dichloropyridine-2-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of [1-(4,6-dichloropyridine-2-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(3,4-dimethoxyphenyl)methanone (CID 171698730) is [1-(4,6-dichloropyridine-2-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [1-(4,6-dichloropyridine-2-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for [1-(4,6-dichloropyridine-2-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)N2CCC3(CC2)CN(C(=O)c2cc(Cl)cc(Cl)n2)c2ccc(F)cc23)cc1OC.
What is the InChIKey of [1-(4,6-dichloropyridine-2-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(3,4-dimethoxyphenyl)methanone?
The InChIKey is YRVWUWTZJRMUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2FN3O4/c1-36-22-6-3-16(11-23(22)37-2)25(34)32-9-7-27(8-10-32)15-33(21-5-4-18(30)14-19(21)27)26(35)20-12-17(28)13-24(29)31-20/h3-6,11-14H,7-10,15H2,1-2H3.
What are the key properties of [1-(4,6-dichloropyridine-2-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(3,4-dimethoxyphenyl)methanone?
[1-(4,6-dichloropyridine-2-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(3,4-dimethoxyphenyl)methanone has a molecular weight of 544.41 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4,6-dichloropyridine-2-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 171698730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).