2-[[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-5-benzyl-1,3,4-oxadiazole

C19H25N3O — CID 124732368

IUPAC2-[[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-5-benzyl-1,3,4-oxadiazole
SMILESC[C@@H]1C[C@@H]2CCCC[C@H]2N1Cc1nnc(Cc2ccccc2)o1
InChIInChI=1S/C19H25N3O/c1-14-11-16-9-5-6-10-17(16)22(14)13-19-21-20-18(23-19)12-15-7-3-2-4-8-15/h2-4,7-8,14,16-17H,5-6,9-13H2,1H3/t14-,16+,17-/m1/s1
InChIKeyJMYNPIRIZRDSJX-HYVNUMGLSA-N
MW311.43 g/mol
LogP3.81
Rot. Bonds4

About 2-[[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-5-benzyl-1,3,4-oxadiazole

2-[[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-5-benzyl-1,3,4-oxadiazole (PubChem CID 124732368) has the molecular formula C19H25N3O and a molecular weight of 311.43 g/mol. Its IUPAC name is 2-[[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-5-benzyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-5-benzyl-1,3,4-oxadiazole
PubChem CID124732368
Molecular FormulaC19H25N3O
Molecular Weight311.43 g/mol
Exact Mass311.20
IUPAC Name2-[[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-5-benzyl-1,3,4-oxadiazole
SMILESC[C@@H]1C[C@@H]2CCCC[C@H]2N1Cc1nnc(Cc2ccccc2)o1
InChIInChI=1S/C19H25N3O/c1-14-11-16-9-5-6-10-17(16)22(14)13-19-21-20-18(23-19)12-15-7-3-2-4-8-15/h2-4,7-8,14,16-17H,5-6,9-13H2,1H3/t14-,16+,17-/m1/s1
InChIKeyJMYNPIRIZRDSJX-HYVNUMGLSA-N
XLogP3.81
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-5-benzyl-1,3,4-oxadiazole with MolForge

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Related Compounds

2-benzyl-5-[(3-ethylsulfanylazepan-1-yl)methyl]-1,3,4-oxadiazole
CID 56788100
methyl (2S,3aR,7aS)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 94446641
(3R,6S)-1-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-6-methylpiperidine-3-carboxamide
CID 95621691
(3S,6S)-1-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-6-methylpiperidine-3-carboxamide
CID 95621689
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-benzyl-5-[[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole
CID 95331994
5-benzyl-N-cyclohexyl-1,3,4-oxadiazol-2-amine
CID 15919005
2-benzyl-5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 110653301
2-benzyl-5-propyl-1,3,4-oxadiazole
CID 14949002
N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-4-(4-methylpiperidin-1-yl)aniline
CID 110653399
2-[(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]pyrimidin-4-amine
CID 136515017
2-benzyl-5-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole
CID 56780662

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-5-benzyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-5-benzyl-1,3,4-oxadiazole (CID 124732368) is 2-[[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-5-benzyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-5-benzyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-5-benzyl-1,3,4-oxadiazole is C[C@@H]1C[C@@H]2CCCC[C@H]2N1Cc1nnc(Cc2ccccc2)o1.
What is the InChIKey of 2-[[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-5-benzyl-1,3,4-oxadiazole?
The InChIKey is JMYNPIRIZRDSJX-HYVNUMGLSA-N. The full InChI is InChI=1S/C19H25N3O/c1-14-11-16-9-5-6-10-17(16)22(14)13-19-21-20-18(23-19)12-15-7-3-2-4-8-15/h2-4,7-8,14,16-17H,5-6,9-13H2,1H3/t14-,16+,17-/m1/s1.
What are the key properties of 2-[[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-5-benzyl-1,3,4-oxadiazole?
2-[[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-5-benzyl-1,3,4-oxadiazole has a molecular weight of 311.43 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-5-benzyl-1,3,4-oxadiazole is sourced from PubChem (CID 124732368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).