[5-fluoro-1'-(3-fluoro-2-nitrobenzoyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-(3-fluoro-2-methylphenyl)methanone

C27H22F3N3O4 — CID 171684331

IUPAC[5-fluoro-1'-(3-fluoro-2-nitrobenzoyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-(3-fluoro-2-methylphenyl)methanone
SMILESCc1c(F)cccc1C(=O)N1CC2(CCN(C(=O)c3cccc(F)c3[N+](=O)[O-])CC2)c2cc(F)ccc21
InChIInChI=1S/C27H22F3N3O4/c1-16-18(4-2-6-21(16)29)26(35)32-15-27(20-14-17(28)8-9-23(20)32)10-12-31(13-11-27)25(34)19-5-3-7-22(30)24(19)33(36)37/h2-9,14H,10-13,15H2,1H3
InChIKeyBRXQBGKCKDCKPL-UHFFFAOYSA-N
MW509.48 g/mol
LogP5.15
Rot. Bonds3

About [5-fluoro-1'-(3-fluoro-2-nitrobenzoyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-(3-fluoro-2-methylphenyl)methanone

[5-fluoro-1'-(3-fluoro-2-nitrobenzoyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-(3-fluoro-2-methylphenyl)methanone (PubChem CID 171684331) has the molecular formula C27H22F3N3O4 and a molecular weight of 509.48 g/mol. Its IUPAC name is [5-fluoro-1'-(3-fluoro-2-nitrobenzoyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-(3-fluoro-2-methylphenyl)methanone.

Molecular Properties

Compound Name[5-fluoro-1'-(3-fluoro-2-nitrobenzoyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-(3-fluoro-2-methylphenyl)methanone
PubChem CID171684331
Molecular FormulaC27H22F3N3O4
Molecular Weight509.48 g/mol
Exact Mass509.16
IUPAC Name[5-fluoro-1'-(3-fluoro-2-nitrobenzoyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-(3-fluoro-2-methylphenyl)methanone
SMILESCc1c(F)cccc1C(=O)N1CC2(CCN(C(=O)c3cccc(F)c3[N+](=O)[O-])CC2)c2cc(F)ccc21
InChIInChI=1S/C27H22F3N3O4/c1-16-18(4-2-6-21(16)29)26(35)32-15-27(20-14-17(28)8-9-23(20)32)10-12-31(13-11-27)25(34)19-5-3-7-22(30)24(19)33(36)37/h2-9,14H,10-13,15H2,1H3
InChIKeyBRXQBGKCKDCKPL-UHFFFAOYSA-N
XLogP5.15
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.48
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-fluorospiro[2H-indole-3,4'-piperidine]-1,1'-dicarboxylic acid
CID 149159822
1-[1'-(3,4-difluoro-2-methylbenzoyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-2-(2-fluoro-4-nitrophenyl)ethanone
CID 171685485
(2,4-dichlorophenyl)-[5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
CID 23855583
[1-(2-chloro-5-methylsulfonylbenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(4-ethylphenyl)methanone
CID 171678394
(1'-butyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-(4-nitrophenyl)methanone;ethane
CID 143399570
(3,4-dimethoxyphenyl)-[5-methyl-1-[2-methyl-3-(trifluoromethyl)benzoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]methanone
CID 171684810
(3,3-dimethylpyrrolidin-1-yl)-(3-hydrazinyl-2-nitrophenyl)methanone
CID 115549690
[5-fluoro-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-naphthalen-2-ylmethanone
CID 23937588
(7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)-(3-methoxy-2-nitrophenyl)methanone
CID 99841528
5-fluoro-N-(3-fluorophenyl)-1'-methylspiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 23856682
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
5-fluoro-N-(3-fluorophenyl)-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 23932421

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-1'-(3-fluoro-2-nitrobenzoyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-(3-fluoro-2-methylphenyl)methanone?
The IUPAC name of [5-fluoro-1'-(3-fluoro-2-nitrobenzoyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-(3-fluoro-2-methylphenyl)methanone (CID 171684331) is [5-fluoro-1'-(3-fluoro-2-nitrobenzoyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-(3-fluoro-2-methylphenyl)methanone.
What is the SMILES notation for [5-fluoro-1'-(3-fluoro-2-nitrobenzoyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-(3-fluoro-2-methylphenyl)methanone?
The canonical SMILES for [5-fluoro-1'-(3-fluoro-2-nitrobenzoyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-(3-fluoro-2-methylphenyl)methanone is Cc1c(F)cccc1C(=O)N1CC2(CCN(C(=O)c3cccc(F)c3[N+](=O)[O-])CC2)c2cc(F)ccc21.
What is the InChIKey of [5-fluoro-1'-(3-fluoro-2-nitrobenzoyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-(3-fluoro-2-methylphenyl)methanone?
The InChIKey is BRXQBGKCKDCKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O4/c1-16-18(4-2-6-21(16)29)26(35)32-15-27(20-14-17(28)8-9-23(20)32)10-12-31(13-11-27)25(34)19-5-3-7-22(30)24(19)33(36)37/h2-9,14H,10-13,15H2,1H3.
What are the key properties of [5-fluoro-1'-(3-fluoro-2-nitrobenzoyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-(3-fluoro-2-methylphenyl)methanone?
[5-fluoro-1'-(3-fluoro-2-nitrobenzoyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-(3-fluoro-2-methylphenyl)methanone has a molecular weight of 509.48 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-1'-(3-fluoro-2-nitrobenzoyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-(3-fluoro-2-methylphenyl)methanone is sourced from PubChem (CID 171684331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).