methyl 3-methyl-4-[1-[6-(trifluoromethyl)pyridine-2-carbonyl]spiro[2H-indole-3,4'-piperidine]-1'-carbonyl]benzoate

C29H26F3N3O4 — CID 171684918

IUPACmethyl 3-methyl-4-[1-[6-(trifluoromethyl)pyridine-2-carbonyl]spiro[2H-indole-3,4'-piperidine]-1'-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC3(CC2)CN(C(=O)c2cccc(C(F)(F)F)n2)c2ccccc23)c(C)c1
InChIInChI=1S/C29H26F3N3O4/c1-18-16-19(27(38)39-2)10-11-20(18)25(36)34-14-12-28(13-15-34)17-35(23-8-4-3-6-21(23)28)26(37)22-7-5-9-24(33-22)29(30,31)32/h3-11,16H,12-15,17H2,1-2H3
InChIKeyZOHBAFRMDKILRZ-UHFFFAOYSA-N
MW537.54 g/mol
LogP5.03
Rot. Bonds3

About methyl 3-methyl-4-[1-[6-(trifluoromethyl)pyridine-2-carbonyl]spiro[2H-indole-3,4'-piperidine]-1'-carbonyl]benzoate

methyl 3-methyl-4-[1-[6-(trifluoromethyl)pyridine-2-carbonyl]spiro[2H-indole-3,4'-piperidine]-1'-carbonyl]benzoate (PubChem CID 171684918) has the molecular formula C29H26F3N3O4 and a molecular weight of 537.54 g/mol. Its IUPAC name is methyl 3-methyl-4-[1-[6-(trifluoromethyl)pyridine-2-carbonyl]spiro[2H-indole-3,4'-piperidine]-1'-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-[1-[6-(trifluoromethyl)pyridine-2-carbonyl]spiro[2H-indole-3,4'-piperidine]-1'-carbonyl]benzoate
PubChem CID171684918
Molecular FormulaC29H26F3N3O4
Molecular Weight537.54 g/mol
Exact Mass537.19
IUPAC Namemethyl 3-methyl-4-[1-[6-(trifluoromethyl)pyridine-2-carbonyl]spiro[2H-indole-3,4'-piperidine]-1'-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC3(CC2)CN(C(=O)c2cccc(C(F)(F)F)n2)c2ccccc23)c(C)c1
InChIInChI=1S/C29H26F3N3O4/c1-18-16-19(27(38)39-2)10-11-20(18)25(36)34-14-12-28(13-15-34)17-35(23-8-4-3-6-21(23)28)26(37)22-7-5-9-24(33-22)29(30,31)32/h3-11,16H,12-15,17H2,1-2H3
InChIKeyZOHBAFRMDKILRZ-UHFFFAOYSA-N
XLogP5.03
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.54
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-methyl-4-[1-[6-(trifluoromethyl)pyridine-2-carbonyl]spiro[2H-indole-3,4'-piperidine]-1'-carbonyl]benzoate with MolForge

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Related Compounds

[1-(2-methoxy-6-methylpyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 171685647
(3,4-dimethoxyphenyl)-[5-methyl-1-[2-methyl-3-(trifluoromethyl)benzoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]methanone
CID 171684810
2-(spiro[2H-indole-3,1'-cyclopentane]-1-carbonyl)pyridine-4-carboxylic acid
CID 122055995
1'-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylic acid
CID 175853428
[1-(4,6-dichloropyridine-2-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(3,4-dimethoxyphenyl)methanone
CID 171698730
1-[1'-(3,4-difluoro-2-methylbenzoyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-2-(2-fluoro-4-nitrophenyl)ethanone
CID 171685485
4-hydroxy-1-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]piperidine-4-carboxylic acid
CID 119251954
phenyl(spiro[2H-indole-3,1'-cyclobutane]-1-yl)methanone
CID 166223400
tert-butyl 1'-(2,2-diphenylacetyl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate
CID 11352146
dimethyl 3,3-dimethyl-2H-indole-1,5-dicarboxylate
CID 101144422
1'-tert-butylspiro[2H-indole-3,4'-piperidine]-1-carboxylic acid
CID 67540864
(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 118742354

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-[1-[6-(trifluoromethyl)pyridine-2-carbonyl]spiro[2H-indole-3,4'-piperidine]-1'-carbonyl]benzoate?
The IUPAC name of methyl 3-methyl-4-[1-[6-(trifluoromethyl)pyridine-2-carbonyl]spiro[2H-indole-3,4'-piperidine]-1'-carbonyl]benzoate (CID 171684918) is methyl 3-methyl-4-[1-[6-(trifluoromethyl)pyridine-2-carbonyl]spiro[2H-indole-3,4'-piperidine]-1'-carbonyl]benzoate.
What is the SMILES notation for methyl 3-methyl-4-[1-[6-(trifluoromethyl)pyridine-2-carbonyl]spiro[2H-indole-3,4'-piperidine]-1'-carbonyl]benzoate?
The canonical SMILES for methyl 3-methyl-4-[1-[6-(trifluoromethyl)pyridine-2-carbonyl]spiro[2H-indole-3,4'-piperidine]-1'-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2CCC3(CC2)CN(C(=O)c2cccc(C(F)(F)F)n2)c2ccccc23)c(C)c1.
What is the InChIKey of methyl 3-methyl-4-[1-[6-(trifluoromethyl)pyridine-2-carbonyl]spiro[2H-indole-3,4'-piperidine]-1'-carbonyl]benzoate?
The InChIKey is ZOHBAFRMDKILRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O4/c1-18-16-19(27(38)39-2)10-11-20(18)25(36)34-14-12-28(13-15-34)17-35(23-8-4-3-6-21(23)28)26(37)22-7-5-9-24(33-22)29(30,31)32/h3-11,16H,12-15,17H2,1-2H3.
What are the key properties of methyl 3-methyl-4-[1-[6-(trifluoromethyl)pyridine-2-carbonyl]spiro[2H-indole-3,4'-piperidine]-1'-carbonyl]benzoate?
methyl 3-methyl-4-[1-[6-(trifluoromethyl)pyridine-2-carbonyl]spiro[2H-indole-3,4'-piperidine]-1'-carbonyl]benzoate has a molecular weight of 537.54 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-[1-[6-(trifluoromethyl)pyridine-2-carbonyl]spiro[2H-indole-3,4'-piperidine]-1'-carbonyl]benzoate is sourced from PubChem (CID 171684918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).