ethyl 7-ethyl-2-(2-methoxy-4-methylsulfonyloxyphenyl)-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate

C22H25N3O7S — CID 88601374

IUPACethyl 7-ethyl-2-(2-methoxy-4-methylsulfonyloxyphenyl)-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate
SMILESCCOC(=O)C1(CC)C(=O)Nc2cc3c(cc21)NC(c1ccc(OS(C)(=O)=O)cc1OC)N3
InChIInChI=1S/C22H25N3O7S/c1-5-22(21(27)31-6-2)14-10-16-17(11-15(14)25-20(22)26)24-19(23-16)13-8-7-12(9-18(13)30-3)32-33(4,28)29/h7-11,19,23-24H,5-6H2,1-4H3,(H,25,26)
InChIKeyTXIPPFAQUNKSFO-UHFFFAOYSA-N
MW475.52 g/mol
LogP2.73
Rot. Bonds7

About ethyl 7-ethyl-2-(2-methoxy-4-methylsulfonyloxyphenyl)-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate

ethyl 7-ethyl-2-(2-methoxy-4-methylsulfonyloxyphenyl)-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate (PubChem CID 88601374) has the molecular formula C22H25N3O7S and a molecular weight of 475.52 g/mol. Its IUPAC name is ethyl 7-ethyl-2-(2-methoxy-4-methylsulfonyloxyphenyl)-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate.

Molecular Properties

Compound Nameethyl 7-ethyl-2-(2-methoxy-4-methylsulfonyloxyphenyl)-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate
PubChem CID88601374
Molecular FormulaC22H25N3O7S
Molecular Weight475.52 g/mol
Exact Mass475.14
IUPAC Nameethyl 7-ethyl-2-(2-methoxy-4-methylsulfonyloxyphenyl)-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate
SMILESCCOC(=O)C1(CC)C(=O)Nc2cc3c(cc21)NC(c1ccc(OS(C)(=O)=O)cc1OC)N3
InChIInChI=1S/C22H25N3O7S/c1-5-22(21(27)31-6-2)14-10-16-17(11-15(14)25-20(22)26)24-19(23-16)13-8-7-12(9-18(13)30-3)32-33(4,28)29/h7-11,19,23-24H,5-6H2,1-4H3,(H,25,26)
InChIKeyTXIPPFAQUNKSFO-UHFFFAOYSA-N
XLogP2.73
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(7,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxyphenyl]methanesulfonamide
CID 70353459
2-[2-methoxy-4-(methylsulfinylmethyl)phenyl]-7,7-dimethyl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one
CID 70353763
ethyl 2,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate
CID 67937685
ethyl (3S)-3-hydroxy-4,6-dimethoxy-2-oxo-1H-indole-3-carboxylate
CID 699772
ethyl 4-(2,4-dimethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2860304
ethyl (4R)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 675136
ethyl (1R,3S,3aR,6aS)-1-(2,4-dimethoxyphenyl)-3-ethyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7400426
(4-methoxy-3-methylphenyl) methanesulfonate
CID 88542122
ethyl (3R,4R)-4-(2,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 136915539
ethyl (3S,4S)-4-(2,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 136915542
ethyl 4-(2,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135616404
5-ethyl-2-(2-methoxy-4-methylsulfanylphenyl)-7,7-dimethyl-2,3-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one
CID 70421632

Frequently Asked Questions

What is the IUPAC name of ethyl 7-ethyl-2-(2-methoxy-4-methylsulfonyloxyphenyl)-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate?
The IUPAC name of ethyl 7-ethyl-2-(2-methoxy-4-methylsulfonyloxyphenyl)-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate (CID 88601374) is ethyl 7-ethyl-2-(2-methoxy-4-methylsulfonyloxyphenyl)-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate.
What is the SMILES notation for ethyl 7-ethyl-2-(2-methoxy-4-methylsulfonyloxyphenyl)-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate?
The canonical SMILES for ethyl 7-ethyl-2-(2-methoxy-4-methylsulfonyloxyphenyl)-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate is CCOC(=O)C1(CC)C(=O)Nc2cc3c(cc21)NC(c1ccc(OS(C)(=O)=O)cc1OC)N3.
What is the InChIKey of ethyl 7-ethyl-2-(2-methoxy-4-methylsulfonyloxyphenyl)-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate?
The InChIKey is TXIPPFAQUNKSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O7S/c1-5-22(21(27)31-6-2)14-10-16-17(11-15(14)25-20(22)26)24-19(23-16)13-8-7-12(9-18(13)30-3)32-33(4,28)29/h7-11,19,23-24H,5-6H2,1-4H3,(H,25,26).
What are the key properties of ethyl 7-ethyl-2-(2-methoxy-4-methylsulfonyloxyphenyl)-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate?
ethyl 7-ethyl-2-(2-methoxy-4-methylsulfonyloxyphenyl)-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate has a molecular weight of 475.52 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-ethyl-2-(2-methoxy-4-methylsulfonyloxyphenyl)-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate is sourced from PubChem (CID 88601374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).