ethyl 6-(2-hydroxy-5-methylsulfonyl-1H-indol-3-yl)-2-methyl-1,4-dihydrocyclopenta[b]pyrrole-3-carboxylate

C20H20N2O5S — CID 91271053

IUPACethyl 6-(2-hydroxy-5-methylsulfonyl-1H-indol-3-yl)-2-methyl-1,4-dihydrocyclopenta[b]pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c2c1CC=C2c1c(O)[nH]c2ccc(S(C)(=O)=O)cc12
InChIInChI=1S/C20H20N2O5S/c1-4-27-20(24)16-10(2)21-18-12(16)6-7-13(18)17-14-9-11(28(3,25)26)5-8-15(14)22-19(17)23/h5,7-9,21-23H,4,6H2,1-3H3
InChIKeyIAMZGQSTDZISKB-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.08
Rot. Bonds4

About ethyl 6-(2-hydroxy-5-methylsulfonyl-1H-indol-3-yl)-2-methyl-1,4-dihydrocyclopenta[b]pyrrole-3-carboxylate

ethyl 6-(2-hydroxy-5-methylsulfonyl-1H-indol-3-yl)-2-methyl-1,4-dihydrocyclopenta[b]pyrrole-3-carboxylate (PubChem CID 91271053) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is ethyl 6-(2-hydroxy-5-methylsulfonyl-1H-indol-3-yl)-2-methyl-1,4-dihydrocyclopenta[b]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-hydroxy-5-methylsulfonyl-1H-indol-3-yl)-2-methyl-1,4-dihydrocyclopenta[b]pyrrole-3-carboxylate
PubChem CID91271053
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Nameethyl 6-(2-hydroxy-5-methylsulfonyl-1H-indol-3-yl)-2-methyl-1,4-dihydrocyclopenta[b]pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c2c1CC=C2c1c(O)[nH]c2ccc(S(C)(=O)=O)cc12
InChIInChI=1S/C20H20N2O5S/c1-4-27-20(24)16-10(2)21-18-12(16)6-7-13(18)17-14-9-11(28(3,25)26)5-8-15(14)22-19(17)23/h5,7-9,21-23H,4,6H2,1-3H3
InChIKeyIAMZGQSTDZISKB-UHFFFAOYSA-N
XLogP3.08
TPSA112.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl 6-(2-hydroxy-5-methylsulfonyl-1H-indol-3-yl)-2-methyl-1,4-dihydrocyclopenta[b]pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 6-methylsulfonyl-4-oxo-1H-quinoline-3-carboxylate
CID 142164950
7-(5-fluoro-2-hydroxy-1H-indol-3-yl)-N-(2-hydroxy-3-piperidin-1-ylpropyl)-2-methyl-4,5-dihydro-1H-indole-3-carboxamide
CID 91191099
ethyl (6Z)-2-methyl-6-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)-4,5-dihydro-1H-cyclopenta[b]pyrrole-3-carboxylate
CID 11475100
diethyl 3,6-dihydropyrrolo[3,2-e]indole-2,7-dicarboxylate
CID 12643444
ethyl 6-methylsulfonyl-1H-benzimidazole-2-carboxylate
CID 63357941
ethyl 5-(dimethylamino)-2-methyl-1H-indole-3-carboxylate
CID 12537598
ethyl 4-formyl-5-hydroxy-1H-indole-2-carboxylate
CID 11064318
ethyl 2,4-dimethyl-5-(6-methylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)-1H-pyrrole-3-carboxylate
CID 55661138
ethyl 4-(4-methylsulfonylphenyl)benzoate
CID 122488161
ethyl 5-[2,4-bis(methylsulfonyl)phenyl]-2H-triazole-4-carboxylate
CID 169401483
ethyl 5-hydroxy-3-methyl-1H-indole-2-carboxylate
CID 68865271
ethyl 6-fluoro-4-oxo-1H-quinoline-2-carboxylate
CID 22425219

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-hydroxy-5-methylsulfonyl-1H-indol-3-yl)-2-methyl-1,4-dihydrocyclopenta[b]pyrrole-3-carboxylate?
The IUPAC name of ethyl 6-(2-hydroxy-5-methylsulfonyl-1H-indol-3-yl)-2-methyl-1,4-dihydrocyclopenta[b]pyrrole-3-carboxylate (CID 91271053) is ethyl 6-(2-hydroxy-5-methylsulfonyl-1H-indol-3-yl)-2-methyl-1,4-dihydrocyclopenta[b]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 6-(2-hydroxy-5-methylsulfonyl-1H-indol-3-yl)-2-methyl-1,4-dihydrocyclopenta[b]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 6-(2-hydroxy-5-methylsulfonyl-1H-indol-3-yl)-2-methyl-1,4-dihydrocyclopenta[b]pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c2c1CC=C2c1c(O)[nH]c2ccc(S(C)(=O)=O)cc12.
What is the InChIKey of ethyl 6-(2-hydroxy-5-methylsulfonyl-1H-indol-3-yl)-2-methyl-1,4-dihydrocyclopenta[b]pyrrole-3-carboxylate?
The InChIKey is IAMZGQSTDZISKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-4-27-20(24)16-10(2)21-18-12(16)6-7-13(18)17-14-9-11(28(3,25)26)5-8-15(14)22-19(17)23/h5,7-9,21-23H,4,6H2,1-3H3.
What are the key properties of ethyl 6-(2-hydroxy-5-methylsulfonyl-1H-indol-3-yl)-2-methyl-1,4-dihydrocyclopenta[b]pyrrole-3-carboxylate?
ethyl 6-(2-hydroxy-5-methylsulfonyl-1H-indol-3-yl)-2-methyl-1,4-dihydrocyclopenta[b]pyrrole-3-carboxylate has a molecular weight of 400.46 g/mol, XLogP of 3.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-hydroxy-5-methylsulfonyl-1H-indol-3-yl)-2-methyl-1,4-dihydrocyclopenta[b]pyrrole-3-carboxylate is sourced from PubChem (CID 91271053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).