Methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-(ethylthio)-1,2,3,4,5,7a-hexahydro-7a-hydroxy-2,5-dioxo-3aH-indole-3a-carboxylate

HCID 397463

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Basic information

CAS: 202391-96-6
Standard SMILES: CCSC1=CC2(O)N(CCc3ccc(OC)c(OC)c3)C(=O)CC2(C(=O)OC)CC1=O
InChIKey: SVESEITYASXFEY-UHFFFAOYSA-N
Molecular formula: C22H27NO7S
Average molar mass: 449.5 g/mol
Monoisotopic mass: 449.15082337

Names & identifiers

Preferred name: Methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-(ethylthio)-1,2,3,4,5,7a-hexahydro-7a-hydroxy-2,5-dioxo-3aH-indole-3a-carboxylate
IUPAC: methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-ethylsulfanyl-7a-hydroxy-2,5-dioxo-3,4-dihydroindole-3a-carboxylate

Names & synonyms

NSC705321CHEMBL1995029DTXSID801104271NSC-705321202391-96-6Methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-(ethylthio)-1,2,3,4,5,7a-hexahydro-7a-hydroxy-2,5-dioxo-3aH-indole-3a-carboxylateNCI60_037618

Database identifiers

CAS: 202391-96-6
PubChem CID: 397463
DTXSID: DTXSID801104271
ChEMBL: CHEMBL1995029

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 128 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 8
Rotatable bonds: 9
Heavy atoms: 31
Formal charge: 0
Complexity: 756

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