methyl (4aR,13bR)-2-ethylsulfanyl-11,12-dimethoxy-3,6-dioxo-4,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate

C22H25NO6S — CID 10717562

IUPACmethyl (4aR,13bR)-2-ethylsulfanyl-11,12-dimethoxy-3,6-dioxo-4,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate
SMILESCCSC1=C[C@]23c4cc(OC)c(OC)cc4CCN2C(=O)C[C@]3(C(=O)OC)CC1=O
InChIInChI=1S/C22H25NO6S/c1-5-30-18-11-22-14-9-17(28-3)16(27-2)8-13(14)6-7-23(22)19(25)12-21(22,10-15(18)24)20(26)29-4/h8-9,11H,5-7,10,12H2,1-4H3/t21-,22+/m0/s1
InChIKeyUEAGNNVQMJYFAW-FCHUYYIVSA-N
MW431.51 g/mol
LogP2.46
Rot. Bonds5

About methyl (4aR,13bR)-2-ethylsulfanyl-11,12-dimethoxy-3,6-dioxo-4,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate

methyl (4aR,13bR)-2-ethylsulfanyl-11,12-dimethoxy-3,6-dioxo-4,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate (PubChem CID 10717562) has the molecular formula C22H25NO6S and a molecular weight of 431.51 g/mol. Its IUPAC name is methyl (4aR,13bR)-2-ethylsulfanyl-11,12-dimethoxy-3,6-dioxo-4,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,13bR)-2-ethylsulfanyl-11,12-dimethoxy-3,6-dioxo-4,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate
PubChem CID10717562
Molecular FormulaC22H25NO6S
Molecular Weight431.51 g/mol
Exact Mass431.14
IUPAC Namemethyl (4aR,13bR)-2-ethylsulfanyl-11,12-dimethoxy-3,6-dioxo-4,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate
SMILESCCSC1=C[C@]23c4cc(OC)c(OC)cc4CCN2C(=O)C[C@]3(C(=O)OC)CC1=O
InChIInChI=1S/C22H25NO6S/c1-5-30-18-11-22-14-9-17(28-3)16(27-2)8-13(14)6-7-23(22)19(25)12-21(22,10-15(18)24)20(26)29-4/h8-9,11H,5-7,10,12H2,1-4H3/t21-,22+/m0/s1
InChIKeyUEAGNNVQMJYFAW-FCHUYYIVSA-N
XLogP2.46
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (4aR,13bR)-2-ethylsulfanyl-11,12-dimethoxy-3,6-dioxo-4,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate with MolForge

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Related Compounds

methyl 11,12-dimethoxy-3,6-dioxo-1,2,4,5,8,9-hexahydroindolo[7a,1-a]isoquinoline-4a-carboxylate
CID 11632164
8,9-dimethoxy-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one
CID 15834177
(1S,13R)-4,5-dimethoxy-14-oxa-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-11,15-dione
CID 11808847
(4-ethoxy-6',7'-dimethoxy-2'-methyl-3-oxospiro[1H-indene-2,1'-3,4-dihydroisoquinoline]-5-yl) acetate
CID 633373
ethyl 12-hydroxy-4,5-dimethoxy-15-[(Z)-2-methoxyethenyl]-11-oxo-15-trimethylsilyloxy-10-azatetracyclo[8.5.0.01,13.02,7]pentadeca-2,4,6-triene-13-carboxylate
CID 6477438
ethyl (1R,12S,13S,15R)-12-hydroxy-4,5-dimethoxy-15-[(E)-2-methoxyethenyl]-11-oxo-15-trimethylsilyloxy-10-azatetracyclo[8.5.0.01,13.02,7]pentadeca-2,4,6-triene-13-carboxylate
CID 90662398
ethyl (1R,13S,15R)-12-hydroxy-4,5-dimethoxy-15-[(E)-2-methoxyethenyl]-11-oxo-15-trimethylsilyloxy-10-azatetracyclo[8.5.0.01,13.02,7]pentadeca-2,4,6-triene-13-carboxylate
CID 11970070
10b-butyl-8,9-dimethoxy-1,1,2-trimethyl-5,6-dihydroimidazo[5,1-a]isoquinolin-3-one
CID 102001951
methyl (1R,2S,3R,10bR)-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8,9-dimethoxy-3-methyl-2-phenyl-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 135001643
14-(aminomethyl)-4,5-dimethoxy-15-methyl-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-trien-11-one
CID 78161966
(10bR)-8,9-dimethoxy-10b-(3-oxobutyl)-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-1-one
CID 54672595
1,1-dichloro-9b-(1-chloroethyl)-7,8-dimethoxy-4,5-dihydroazeto[2,1-a]isoquinolin-2-one
CID 11793180

Frequently Asked Questions

What is the IUPAC name of methyl (4aR,13bR)-2-ethylsulfanyl-11,12-dimethoxy-3,6-dioxo-4,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate?
The IUPAC name of methyl (4aR,13bR)-2-ethylsulfanyl-11,12-dimethoxy-3,6-dioxo-4,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate (CID 10717562) is methyl (4aR,13bR)-2-ethylsulfanyl-11,12-dimethoxy-3,6-dioxo-4,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate.
What is the SMILES notation for methyl (4aR,13bR)-2-ethylsulfanyl-11,12-dimethoxy-3,6-dioxo-4,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate?
The canonical SMILES for methyl (4aR,13bR)-2-ethylsulfanyl-11,12-dimethoxy-3,6-dioxo-4,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate is CCSC1=C[C@]23c4cc(OC)c(OC)cc4CCN2C(=O)C[C@]3(C(=O)OC)CC1=O.
What is the InChIKey of methyl (4aR,13bR)-2-ethylsulfanyl-11,12-dimethoxy-3,6-dioxo-4,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate?
The InChIKey is UEAGNNVQMJYFAW-FCHUYYIVSA-N. The full InChI is InChI=1S/C22H25NO6S/c1-5-30-18-11-22-14-9-17(28-3)16(27-2)8-13(14)6-7-23(22)19(25)12-21(22,10-15(18)24)20(26)29-4/h8-9,11H,5-7,10,12H2,1-4H3/t21-,22+/m0/s1.
What are the key properties of methyl (4aR,13bR)-2-ethylsulfanyl-11,12-dimethoxy-3,6-dioxo-4,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate?
methyl (4aR,13bR)-2-ethylsulfanyl-11,12-dimethoxy-3,6-dioxo-4,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate has a molecular weight of 431.51 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,13bR)-2-ethylsulfanyl-11,12-dimethoxy-3,6-dioxo-4,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate is sourced from PubChem (CID 10717562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).