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

C15H22N2O3S — CID 119071345

IUPAC[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
SMILESCO[C@@H]1CC[C@@]2(OC)CCN(C(=O)c3scnc3C)[C@H]2C1
InChIInChI=1S/C15H22N2O3S/c1-10-13(21-9-16-10)14(18)17-7-6-15(20-3)5-4-11(19-2)8-12(15)17/h9,11-12H,4-8H2,1-3H3/t11-,12+,15-/m1/s1
InChIKeyOWHUJPNKRYTSHG-TYNCELHUSA-N
MW310.42 g/mol
LogP2.25
Rot. Bonds3

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

[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone (PubChem CID 119071345) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is [(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
PubChem CID119071345
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
SMILESCO[C@@H]1CC[C@@]2(OC)CCN(C(=O)c3scnc3C)[C@H]2C1
InChIInChI=1S/C15H22N2O3S/c1-10-13(21-9-16-10)14(18)17-7-6-15(20-3)5-4-11(19-2)8-12(15)17/h9,11-12H,4-8H2,1-3H3/t11-,12+,15-/m1/s1
InChIKeyOWHUJPNKRYTSHG-TYNCELHUSA-N
XLogP2.25
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(3-methyl-2-pyridinyl)methanone
CID 119069520
[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1H-imidazol-5-yl)methanone
CID 119070558
[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2,5-difluorophenyl)methanone
CID 118767909
[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 118794106
[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone
CID 118781555
[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone
CID 118768700
[(2R)-2-methylpyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 145068291
1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 119066345
1-[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-4-(4-methoxyphenyl)butan-1-one
CID 119073545
1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 119068523
[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-benzoxepin-4-yl)methanone
CID 118780714
1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-4-(4-ethylphenyl)butan-1-one
CID 119065679

Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone (CID 119071345) is [(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone is CO[C@@H]1CC[C@@]2(OC)CCN(C(=O)c3scnc3C)[C@H]2C1.
What is the InChIKey of [(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
The InChIKey is OWHUJPNKRYTSHG-TYNCELHUSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-10-13(21-9-16-10)14(18)17-7-6-15(20-3)5-4-11(19-2)8-12(15)17/h9,11-12H,4-8H2,1-3H3/t11-,12+,15-/m1/s1.
What are the key properties of [(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone has a molecular weight of 310.42 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 119071345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).