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

C15H23N3O2S — CID 110126343

IUPAC[(3aS,5R,7aR)-5-methoxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-ethylthiadiazol-5-yl)methanone
SMILESCCc1nnsc1C(=O)N1CC[C@@]2(C)C[C@H](OC)CC[C@@H]12
InChIInChI=1S/C15H23N3O2S/c1-4-11-13(21-17-16-11)14(19)18-8-7-15(2)9-10(20-3)5-6-12(15)18/h10,12H,4-9H2,1-3H3/t10-,12-,15+/m1/s1
InChIKeyIIKWVQARIADVCQ-HCKVZZMMSA-N
MW309.44 g/mol
LogP2.52
Rot. Bonds3

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

[(3aS,5R,7aR)-5-methoxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-ethylthiadiazol-5-yl)methanone (PubChem CID 110126343) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is [(3aS,5R,7aR)-5-methoxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-ethylthiadiazol-5-yl)methanone.

Molecular Properties

Compound Name[(3aS,5R,7aR)-5-methoxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-ethylthiadiazol-5-yl)methanone
PubChem CID110126343
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name[(3aS,5R,7aR)-5-methoxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-ethylthiadiazol-5-yl)methanone
SMILESCCc1nnsc1C(=O)N1CC[C@@]2(C)C[C@H](OC)CC[C@@H]12
InChIInChI=1S/C15H23N3O2S/c1-4-11-13(21-17-16-11)14(19)18-8-7-15(2)9-10(20-3)5-6-12(15)18/h10,12H,4-9H2,1-3H3/t10-,12-,15+/m1/s1
InChIKeyIIKWVQARIADVCQ-HCKVZZMMSA-N
XLogP2.52
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,7aR)-5-methoxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-ethylthiadiazol-5-yl)methanone?
The IUPAC name of [(3aS,5R,7aR)-5-methoxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-ethylthiadiazol-5-yl)methanone (CID 110126343) is [(3aS,5R,7aR)-5-methoxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-ethylthiadiazol-5-yl)methanone.
What is the SMILES notation for [(3aS,5R,7aR)-5-methoxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-ethylthiadiazol-5-yl)methanone?
The canonical SMILES for [(3aS,5R,7aR)-5-methoxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-ethylthiadiazol-5-yl)methanone is CCc1nnsc1C(=O)N1CC[C@@]2(C)C[C@H](OC)CC[C@@H]12.
What is the InChIKey of [(3aS,5R,7aR)-5-methoxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-ethylthiadiazol-5-yl)methanone?
The InChIKey is IIKWVQARIADVCQ-HCKVZZMMSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-4-11-13(21-17-16-11)14(19)18-8-7-15(2)9-10(20-3)5-6-12(15)18/h10,12H,4-9H2,1-3H3/t10-,12-,15+/m1/s1.
What are the key properties of [(3aS,5R,7aR)-5-methoxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-ethylthiadiazol-5-yl)methanone?
[(3aS,5R,7aR)-5-methoxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-ethylthiadiazol-5-yl)methanone has a molecular weight of 309.44 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,7aR)-5-methoxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-ethylthiadiazol-5-yl)methanone is sourced from PubChem (CID 110126343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).