methyl 4-[[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate

C27H28FN3O4 — CID 23790401

IUPACmethyl 4-[[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC3(CC2)CN(C(=O)c2c(C)noc2C)c2ccc(F)cc23)cc1
InChIInChI=1S/C27H28FN3O4/c1-17-24(18(2)35-29-17)25(32)31-16-27(22-14-21(28)8-9-23(22)31)10-12-30(13-11-27)15-19-4-6-20(7-5-19)26(33)34-3/h4-9,14H,10-13,15-16H2,1-3H3
InChIKeyGSJNTCVPUCOAIM-UHFFFAOYSA-N
MW477.54 g/mol
LogP4.41
Rot. Bonds4

About methyl 4-[[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate

methyl 4-[[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate (PubChem CID 23790401) has the molecular formula C27H28FN3O4 and a molecular weight of 477.54 g/mol. Its IUPAC name is methyl 4-[[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate
PubChem CID23790401
Molecular FormulaC27H28FN3O4
Molecular Weight477.54 g/mol
Exact Mass477.21
IUPAC Namemethyl 4-[[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC3(CC2)CN(C(=O)c2c(C)noc2C)c2ccc(F)cc23)cc1
InChIInChI=1S/C27H28FN3O4/c1-17-24(18(2)35-29-17)25(32)31-16-27(22-14-21(28)8-9-23(22)31)10-12-30(13-11-27)15-19-4-6-20(7-5-19)26(33)34-3/h4-9,14H,10-13,15-16H2,1-3H3
InChIKeyGSJNTCVPUCOAIM-UHFFFAOYSA-N
XLogP4.41
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate with MolForge

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Related Compounds

2,3-Dihydroindol-1-yl-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 539739
[1-[[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopropyl]methyl 2,3-dihydroindole-1-carboxylate
CID 9933414
Methyl 4-(5-methyl-4-oxo-3-phenyl-4,5-dihydroisoxazolo[4,5-c]pyridin-6-yl)benzoate
CID 24983127
1'-(3,5-Dimethyl-1,2-oxazole-4-carbonyl)-1-ethylspiro[indole-3,4'-piperidine]-2-one
CID 91914391
3-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl 2,3-dihydroindole-1-carboxylate
CID 10669967
2-{[3-Methyl-5-(4-trifluoromethyl-phenyl)-isoxazole-4-carbonyl]-amino}-benzoic acid methyl ester
CID 53772236
4-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pent-4-enyl 2,3-dihydroindole-1-carboxylate
CID 67840685
Methyl 2-fluoro-4-[5-(3-methyl-4-piperidin-1-ylphenyl)-1,2-oxazol-3-yl]benzoate
CID 142703523
methyl 1-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-6-carboxylate
CID 175741402
[5-(4-Fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-(2,3-dioxoindol-1-yl)acetate
CID 8938911
[5-(4-Fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 3-(2-oxopyrrolidin-1-yl)benzoate
CID 9124039
[5-(4-Fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9134753

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate (CID 23790401) is methyl 4-[[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCC3(CC2)CN(C(=O)c2c(C)noc2C)c2ccc(F)cc23)cc1.
What is the InChIKey of methyl 4-[[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate?
The InChIKey is GSJNTCVPUCOAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O4/c1-17-24(18(2)35-29-17)25(32)31-16-27(22-14-21(28)8-9-23(22)31)10-12-30(13-11-27)15-19-4-6-20(7-5-19)26(33)34-3/h4-9,14H,10-13,15-16H2,1-3H3.
What are the key properties of methyl 4-[[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate?
methyl 4-[[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate has a molecular weight of 477.54 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate is sourced from PubChem (CID 23790401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).