methyl 1-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C22H28FN3O3 — CID 56550614

IUPACmethyl 1-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1CCCc1nc(-c2ccc(C)c(F)c2)no1
InChIInChI=1S/C22H28FN3O3/c1-14-9-10-16(12-17(14)23)21-24-20(29-25-21)8-5-11-26-18-7-4-3-6-15(18)13-19(26)22(27)28-2/h9-10,12,15,18-19H,3-8,11,13H2,1-2H3
InChIKeyAGCUWTUBVRQOIY-UHFFFAOYSA-N
MW401.48 g/mol
LogP3.92
Rot. Bonds6

About methyl 1-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl 1-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 56550614) has the molecular formula C22H28FN3O3 and a molecular weight of 401.48 g/mol. Its IUPAC name is methyl 1-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID56550614
Molecular FormulaC22H28FN3O3
Molecular Weight401.48 g/mol
Exact Mass401.21
IUPAC Namemethyl 1-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1CCCc1nc(-c2ccc(C)c(F)c2)no1
InChIInChI=1S/C22H28FN3O3/c1-14-9-10-16(12-17(14)23)21-24-20(29-25-21)8-5-11-26-18-7-4-3-6-15(18)13-19(26)22(27)28-2/h9-10,12,15,18-19H,3-8,11,13H2,1-2H3
InChIKeyAGCUWTUBVRQOIY-UHFFFAOYSA-N
XLogP3.92
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate with MolForge

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Related Compounds

3-[(2S)-1-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]pyrrolidin-2-yl]propan-1-ol
CID 95353156
methyl 1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 55554532
N-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]-N-propan-2-ylcyclopentanamine
CID 56569879
methyl (2S,3aR,7aR)-1-(2-pyridin-4-ylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124793095
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119645582
methyl (2S,3aR,7aR)-1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124732329
2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 61273245
N-(3-aminopropyl)-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 119406192
1-(4-aminopiperidin-1-yl)-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 119374155
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]propanamide
CID 111661548
N-cyclopentyl-2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanamide
CID 60542044
1-[(3R)-3-aminopyrrolidin-1-yl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119410614

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl 1-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 56550614) is methyl 1-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl 1-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl 1-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)C1CC2CCCCC2N1CCCc1nc(-c2ccc(C)c(F)c2)no1.
What is the InChIKey of methyl 1-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is AGCUWTUBVRQOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O3/c1-14-9-10-16(12-17(14)23)21-24-20(29-25-21)8-5-11-26-18-7-4-3-6-15(18)13-19(26)22(27)28-2/h9-10,12,15,18-19H,3-8,11,13H2,1-2H3.
What are the key properties of methyl 1-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl 1-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 401.48 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 56550614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).