diethyl (3R,9aR)-9-(benzenesulfonyl)-3-methoxy-3,9a-dihydropyridazino[3,4-b]indole-1,2-dicarboxylate

C23H25N3O7S — CID 15722933

IUPACdiethyl (3R,9aR)-9-(benzenesulfonyl)-3-methoxy-3,9a-dihydropyridazino[3,4-b]indole-1,2-dicarboxylate
SMILESCCOC(=O)N1[C@H]2C(=C[C@@H](OC)N1C(=O)OCC)c1ccccc1N2S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H25N3O7S/c1-4-32-22(27)24-20(31-3)15-18-17-13-9-10-14-19(17)26(21(18)25(24)23(28)33-5-2)34(29,30)16-11-7-6-8-12-16/h6-15,20-21H,4-5H2,1-3H3/t20-,21-/m1/s1
InChIKeyUGBPCGPJSGJROV-NHCUHLMSSA-N
MW487.53 g/mol
LogP3.42
Rot. Bonds5

About diethyl (3R,9aR)-9-(benzenesulfonyl)-3-methoxy-3,9a-dihydropyridazino[3,4-b]indole-1,2-dicarboxylate

diethyl (3R,9aR)-9-(benzenesulfonyl)-3-methoxy-3,9a-dihydropyridazino[3,4-b]indole-1,2-dicarboxylate (PubChem CID 15722933) has the molecular formula C23H25N3O7S and a molecular weight of 487.53 g/mol. Its IUPAC name is diethyl (3R,9aR)-9-(benzenesulfonyl)-3-methoxy-3,9a-dihydropyridazino[3,4-b]indole-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R,9aR)-9-(benzenesulfonyl)-3-methoxy-3,9a-dihydropyridazino[3,4-b]indole-1,2-dicarboxylate
PubChem CID15722933
Molecular FormulaC23H25N3O7S
Molecular Weight487.53 g/mol
Exact Mass487.14
IUPAC Namediethyl (3R,9aR)-9-(benzenesulfonyl)-3-methoxy-3,9a-dihydropyridazino[3,4-b]indole-1,2-dicarboxylate
SMILESCCOC(=O)N1[C@H]2C(=C[C@@H](OC)N1C(=O)OCC)c1ccccc1N2S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H25N3O7S/c1-4-32-22(27)24-20(31-3)15-18-17-13-9-10-14-19(17)26(21(18)25(24)23(28)33-5-2)34(29,30)16-11-7-6-8-12-16/h6-15,20-21H,4-5H2,1-3H3/t20-,21-/m1/s1
InChIKeyUGBPCGPJSGJROV-NHCUHLMSSA-N
XLogP3.42
TPSA105.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[5-(benzenesulfonyl)-7,9-dimethyl-6H-phenanthridin-6-yl]acetate
CID 102042186
ethyl 3-[(3aS,4R,10aS,10bS)-10-(4-methylphenyl)sulfonyl-1,3-dioxo-3a,4,10a,10b-tetrahydropyrrolo[3,4-a]carbazol-4-yl]propanoate
CID 139199800
methyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 67435881
ethyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
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methyl (3aS)-2-ethoxy-1-methyl-4-(4-methylphenyl)sulfonyl-3aH-cyclopenta[b]indole-3-carboxylate
CID 132552350
methyl 4-[3-methylidene-1-(4-methylphenyl)sulfonyl-2H-indol-2-yl]butanoate
CID 11501904
methyl 2-[7-methyl-5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 102042184
ethyl N-[4-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]carbamate
CID 28962185
ethyl N-[4-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]carbamate
CID 28962182
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CID 102400392
ethyl 4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 42992372
ethyl 5-(4-methylphenyl)sulfonyl-4-(4-sulfamoylphenyl)-2,4-dihydropyrazolo[4,3-c]quinoline-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of diethyl (3R,9aR)-9-(benzenesulfonyl)-3-methoxy-3,9a-dihydropyridazino[3,4-b]indole-1,2-dicarboxylate?
The IUPAC name of diethyl (3R,9aR)-9-(benzenesulfonyl)-3-methoxy-3,9a-dihydropyridazino[3,4-b]indole-1,2-dicarboxylate (CID 15722933) is diethyl (3R,9aR)-9-(benzenesulfonyl)-3-methoxy-3,9a-dihydropyridazino[3,4-b]indole-1,2-dicarboxylate.
What is the SMILES notation for diethyl (3R,9aR)-9-(benzenesulfonyl)-3-methoxy-3,9a-dihydropyridazino[3,4-b]indole-1,2-dicarboxylate?
The canonical SMILES for diethyl (3R,9aR)-9-(benzenesulfonyl)-3-methoxy-3,9a-dihydropyridazino[3,4-b]indole-1,2-dicarboxylate is CCOC(=O)N1[C@H]2C(=C[C@@H](OC)N1C(=O)OCC)c1ccccc1N2S(=O)(=O)c1ccccc1.
What is the InChIKey of diethyl (3R,9aR)-9-(benzenesulfonyl)-3-methoxy-3,9a-dihydropyridazino[3,4-b]indole-1,2-dicarboxylate?
The InChIKey is UGBPCGPJSGJROV-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H25N3O7S/c1-4-32-22(27)24-20(31-3)15-18-17-13-9-10-14-19(17)26(21(18)25(24)23(28)33-5-2)34(29,30)16-11-7-6-8-12-16/h6-15,20-21H,4-5H2,1-3H3/t20-,21-/m1/s1.
What are the key properties of diethyl (3R,9aR)-9-(benzenesulfonyl)-3-methoxy-3,9a-dihydropyridazino[3,4-b]indole-1,2-dicarboxylate?
diethyl (3R,9aR)-9-(benzenesulfonyl)-3-methoxy-3,9a-dihydropyridazino[3,4-b]indole-1,2-dicarboxylate has a molecular weight of 487.53 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R,9aR)-9-(benzenesulfonyl)-3-methoxy-3,9a-dihydropyridazino[3,4-b]indole-1,2-dicarboxylate is sourced from PubChem (CID 15722933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).