5-[[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-3-methyl-1,2-oxazole

C15H24N2O3 — CID 118773332

IUPAC5-[[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-3-methyl-1,2-oxazole
SMILESCO[C@H]1CC[C@@]2(OC)CCN(Cc3cc(C)no3)[C@H]2C1
InChIInChI=1S/C15H24N2O3/c1-11-8-13(20-16-11)10-17-7-6-15(19-3)5-4-12(18-2)9-14(15)17/h8,12,14H,4-7,9-10H2,1-3H3/t12-,14-,15+/m0/s1
InChIKeyUQVAAUFDJGNJAB-AEGPPILISA-N
MW280.37 g/mol
LogP2.14
Rot. Bonds4

About 5-[[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-3-methyl-1,2-oxazole

5-[[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-3-methyl-1,2-oxazole (PubChem CID 118773332) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is 5-[[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-3-methyl-1,2-oxazole
PubChem CID118773332
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name5-[[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-3-methyl-1,2-oxazole
SMILESCO[C@H]1CC[C@@]2(OC)CCN(Cc3cc(C)no3)[C@H]2C1
InChIInChI=1S/C15H24N2O3/c1-11-8-13(20-16-11)10-17-7-6-15(19-3)5-4-12(18-2)9-14(15)17/h8,12,14H,4-7,9-10H2,1-3H3/t12-,14-,15+/m0/s1
InChIKeyUQVAAUFDJGNJAB-AEGPPILISA-N
XLogP2.14
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-3-methyl-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-3-methyl-1,2-oxazole (CID 118773332) is 5-[[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-3-methyl-1,2-oxazole is CO[C@H]1CC[C@@]2(OC)CCN(Cc3cc(C)no3)[C@H]2C1.
What is the InChIKey of 5-[[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-3-methyl-1,2-oxazole?
The InChIKey is UQVAAUFDJGNJAB-AEGPPILISA-N. The full InChI is InChI=1S/C15H24N2O3/c1-11-8-13(20-16-11)10-17-7-6-15(19-3)5-4-12(18-2)9-14(15)17/h8,12,14H,4-7,9-10H2,1-3H3/t12-,14-,15+/m0/s1.
What are the key properties of 5-[[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-3-methyl-1,2-oxazole?
5-[[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-3-methyl-1,2-oxazole has a molecular weight of 280.37 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 118773332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).