[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-propan-2-yl-1,3-thiazol-2-yl)methanone

C16H24N2O3S — CID 118785921

IUPAC[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-propan-2-yl-1,3-thiazol-2-yl)methanone
SMILESCO[C@@]12CC[C@@H](O)C[C@@H]1N(C(=O)c1nc(C(C)C)cs1)CC2
InChIInChI=1S/C16H24N2O3S/c1-10(2)12-9-22-14(17-12)15(20)18-7-6-16(21-3)5-4-11(19)8-13(16)18/h9-11,13,19H,4-8H2,1-3H3/t11-,13+,16-/m1/s1
InChIKeyYLGOQDMTJPSXDH-PVXIVEMSSA-N
MW324.45 g/mol
LogP2.41
Rot. Bonds3

About [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-propan-2-yl-1,3-thiazol-2-yl)methanone

[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-propan-2-yl-1,3-thiazol-2-yl)methanone (PubChem CID 118785921) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-propan-2-yl-1,3-thiazol-2-yl)methanone.

Molecular Properties

Compound Name[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-propan-2-yl-1,3-thiazol-2-yl)methanone
PubChem CID118785921
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-propan-2-yl-1,3-thiazol-2-yl)methanone
SMILESCO[C@@]12CC[C@@H](O)C[C@@H]1N(C(=O)c1nc(C(C)C)cs1)CC2
InChIInChI=1S/C16H24N2O3S/c1-10(2)12-9-22-14(17-12)15(20)18-7-6-16(21-3)5-4-11(19)8-13(16)18/h9-11,13,19H,4-8H2,1-3H3/t11-,13+,16-/m1/s1
InChIKeyYLGOQDMTJPSXDH-PVXIVEMSSA-N
XLogP2.41
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-propan-2-yl-1,3-thiazol-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-propan-2-yl-1,3-thiazol-2-yl)methanone?
The IUPAC name of [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-propan-2-yl-1,3-thiazol-2-yl)methanone (CID 118785921) is [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-propan-2-yl-1,3-thiazol-2-yl)methanone.
What is the SMILES notation for [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-propan-2-yl-1,3-thiazol-2-yl)methanone?
The canonical SMILES for [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-propan-2-yl-1,3-thiazol-2-yl)methanone is CO[C@@]12CC[C@@H](O)C[C@@H]1N(C(=O)c1nc(C(C)C)cs1)CC2.
What is the InChIKey of [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-propan-2-yl-1,3-thiazol-2-yl)methanone?
The InChIKey is YLGOQDMTJPSXDH-PVXIVEMSSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-10(2)12-9-22-14(17-12)15(20)18-7-6-16(21-3)5-4-11(19)8-13(16)18/h9-11,13,19H,4-8H2,1-3H3/t11-,13+,16-/m1/s1.
What are the key properties of [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-propan-2-yl-1,3-thiazol-2-yl)methanone?
[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-propan-2-yl-1,3-thiazol-2-yl)methanone has a molecular weight of 324.45 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-propan-2-yl-1,3-thiazol-2-yl)methanone is sourced from PubChem (CID 118785921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).