ethyl 3,4a,9-trimethyl-1-(4-methylphenyl)sulfonyl-4,9a-dihydropyridazino[3,4-b]indole-4-carboxylate

C23H27N3O4S — CID 13045906

IUPACethyl 3,4a,9-trimethyl-1-(4-methylphenyl)sulfonyl-4,9a-dihydropyridazino[3,4-b]indole-4-carboxylate
SMILESCCOC(=O)C1C(C)=NN(S(=O)(=O)c2ccc(C)cc2)C2N(C)c3ccccc3C12C
InChIInChI=1S/C23H27N3O4S/c1-6-30-21(27)20-16(3)24-26(31(28,29)17-13-11-15(2)12-14-17)22-23(20,4)18-9-7-8-10-19(18)25(22)5/h7-14,20,22H,6H2,1-5H3
InChIKeyYTIPPFQRJJZERI-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.29
Rot. Bonds4

About ethyl 3,4a,9-trimethyl-1-(4-methylphenyl)sulfonyl-4,9a-dihydropyridazino[3,4-b]indole-4-carboxylate

ethyl 3,4a,9-trimethyl-1-(4-methylphenyl)sulfonyl-4,9a-dihydropyridazino[3,4-b]indole-4-carboxylate (PubChem CID 13045906) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is ethyl 3,4a,9-trimethyl-1-(4-methylphenyl)sulfonyl-4,9a-dihydropyridazino[3,4-b]indole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3,4a,9-trimethyl-1-(4-methylphenyl)sulfonyl-4,9a-dihydropyridazino[3,4-b]indole-4-carboxylate
PubChem CID13045906
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Nameethyl 3,4a,9-trimethyl-1-(4-methylphenyl)sulfonyl-4,9a-dihydropyridazino[3,4-b]indole-4-carboxylate
SMILESCCOC(=O)C1C(C)=NN(S(=O)(=O)c2ccc(C)cc2)C2N(C)c3ccccc3C12C
InChIInChI=1S/C23H27N3O4S/c1-6-30-21(27)20-16(3)24-26(31(28,29)17-13-11-15(2)12-14-17)22-23(20,4)18-9-7-8-10-19(18)25(22)5/h7-14,20,22H,6H2,1-5H3
InChIKeyYTIPPFQRJJZERI-UHFFFAOYSA-N
XLogP3.29
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3,4a,9-trimethyl-1-(4-methylphenyl)sulfonyl-4,9a-dihydropyridazino[3,4-b]indole-4-carboxylate with MolForge

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Related Compounds

ethyl (4R,5R)-1-(4-methylphenyl)sulfonyl-5-phenyl-4,5-dihydroimidazole-4-carboxylate
CID 10666999
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CID 11036160
ethyl (2S,3R)-3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 11440377
ethyl (5R)-3-hydroxy-5-methyl-2-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-pyridazine-6-carboxylate
CID 135031464
ethyl (2S,3R)-2-methyl-3-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate
CID 177480922
ethyl (2S)-1'-methyl-1-(4-methylphenyl)sulfonyl-2'-oxo-5-phenylspiro[3H-pyrrole-2,3'-indole]-4-carboxylate
CID 139124357
diethyl 3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 101468739
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
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
ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylate
CID 70017121
ethyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 10717075
ethyl (2R,3R)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3,4a,9-trimethyl-1-(4-methylphenyl)sulfonyl-4,9a-dihydropyridazino[3,4-b]indole-4-carboxylate?
The IUPAC name of ethyl 3,4a,9-trimethyl-1-(4-methylphenyl)sulfonyl-4,9a-dihydropyridazino[3,4-b]indole-4-carboxylate (CID 13045906) is ethyl 3,4a,9-trimethyl-1-(4-methylphenyl)sulfonyl-4,9a-dihydropyridazino[3,4-b]indole-4-carboxylate.
What is the SMILES notation for ethyl 3,4a,9-trimethyl-1-(4-methylphenyl)sulfonyl-4,9a-dihydropyridazino[3,4-b]indole-4-carboxylate?
The canonical SMILES for ethyl 3,4a,9-trimethyl-1-(4-methylphenyl)sulfonyl-4,9a-dihydropyridazino[3,4-b]indole-4-carboxylate is CCOC(=O)C1C(C)=NN(S(=O)(=O)c2ccc(C)cc2)C2N(C)c3ccccc3C12C.
What is the InChIKey of ethyl 3,4a,9-trimethyl-1-(4-methylphenyl)sulfonyl-4,9a-dihydropyridazino[3,4-b]indole-4-carboxylate?
The InChIKey is YTIPPFQRJJZERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-6-30-21(27)20-16(3)24-26(31(28,29)17-13-11-15(2)12-14-17)22-23(20,4)18-9-7-8-10-19(18)25(22)5/h7-14,20,22H,6H2,1-5H3.
What are the key properties of ethyl 3,4a,9-trimethyl-1-(4-methylphenyl)sulfonyl-4,9a-dihydropyridazino[3,4-b]indole-4-carboxylate?
ethyl 3,4a,9-trimethyl-1-(4-methylphenyl)sulfonyl-4,9a-dihydropyridazino[3,4-b]indole-4-carboxylate has a molecular weight of 441.55 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4a,9-trimethyl-1-(4-methylphenyl)sulfonyl-4,9a-dihydropyridazino[3,4-b]indole-4-carboxylate is sourced from PubChem (CID 13045906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).