ethyl 4-(2-ethoxy-2-oxoethyl)-3-(3-ethoxy-3-oxopropyl)-5-[2-methyl-3-[5-(methylsulfamoyl)-2-oxo-1,3-dihydroindol-3-yl]-3H-inden-1-yl]-1H-pyrrole-2-carboxylate

C35H39N3O9S — CID 69444621

IUPACethyl 4-(2-ethoxy-2-oxoethyl)-3-(3-ethoxy-3-oxopropyl)-5-[2-methyl-3-[5-(methylsulfamoyl)-2-oxo-1,3-dihydroindol-3-yl]-3H-inden-1-yl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)CCc1c(C(=O)OCC)[nH]c(C2=C(C)C(C3C(=O)Nc4ccc(S(=O)(=O)NC)cc43)c3ccccc32)c1CC(=O)OCC
InChIInChI=1S/C35H39N3O9S/c1-6-45-27(39)16-14-23-24(18-28(40)46-7-2)32(38-33(23)35(42)47-8-3)30-19(4)29(21-11-9-10-12-22(21)30)31-25-17-20(48(43,44)36-5)13-15-26(25)37-34(31)41/h9-13,15,17,29,31,36,38H,6-8,14,16,18H2,1-5H3,(H,37,41)
InChIKeyGELWRSUPNHHSBS-UHFFFAOYSA-N
MW677.78 g/mol
LogP4.36
Rot. Bonds13

About ethyl 4-(2-ethoxy-2-oxoethyl)-3-(3-ethoxy-3-oxopropyl)-5-[2-methyl-3-[5-(methylsulfamoyl)-2-oxo-1,3-dihydroindol-3-yl]-3H-inden-1-yl]-1H-pyrrole-2-carboxylate

ethyl 4-(2-ethoxy-2-oxoethyl)-3-(3-ethoxy-3-oxopropyl)-5-[2-methyl-3-[5-(methylsulfamoyl)-2-oxo-1,3-dihydroindol-3-yl]-3H-inden-1-yl]-1H-pyrrole-2-carboxylate (PubChem CID 69444621) has the molecular formula C35H39N3O9S and a molecular weight of 677.78 g/mol. Its IUPAC name is ethyl 4-(2-ethoxy-2-oxoethyl)-3-(3-ethoxy-3-oxopropyl)-5-[2-methyl-3-[5-(methylsulfamoyl)-2-oxo-1,3-dihydroindol-3-yl]-3H-inden-1-yl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-ethoxy-2-oxoethyl)-3-(3-ethoxy-3-oxopropyl)-5-[2-methyl-3-[5-(methylsulfamoyl)-2-oxo-1,3-dihydroindol-3-yl]-3H-inden-1-yl]-1H-pyrrole-2-carboxylate
PubChem CID69444621
Molecular FormulaC35H39N3O9S
Molecular Weight677.78 g/mol
Exact Mass677.24
IUPAC Nameethyl 4-(2-ethoxy-2-oxoethyl)-3-(3-ethoxy-3-oxopropyl)-5-[2-methyl-3-[5-(methylsulfamoyl)-2-oxo-1,3-dihydroindol-3-yl]-3H-inden-1-yl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)CCc1c(C(=O)OCC)[nH]c(C2=C(C)C(C3C(=O)Nc4ccc(S(=O)(=O)NC)cc43)c3ccccc32)c1CC(=O)OCC
InChIInChI=1S/C35H39N3O9S/c1-6-45-27(39)16-14-23-24(18-28(40)46-7-2)32(38-33(23)35(42)47-8-3)30-19(4)29(21-11-9-10-12-22(21)30)31-25-17-20(48(43,44)36-5)13-15-26(25)37-34(31)41/h9-13,15,17,29,31,36,38H,6-8,14,16,18H2,1-5H3,(H,37,41)
InChIKeyGELWRSUPNHHSBS-UHFFFAOYSA-N
XLogP4.36
TPSA169.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.78
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 4-(2-ethoxy-2-oxoethyl)-3-(3-ethoxy-3-oxopropyl)-5-[2-methyl-3-[5-(methylsulfamoyl)-2-oxo-1,3-dihydroindol-3-yl]-3H-inden-1-yl]-1H-pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-ethoxy-2-oxoethyl)-3-(3-ethoxy-3-oxopropyl)-5-[2-methyl-3-[5-(methylsulfamoyl)-2-oxo-1,3-dihydroindol-3-yl]-3H-inden-1-yl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(2-ethoxy-2-oxoethyl)-3-(3-ethoxy-3-oxopropyl)-5-[2-methyl-3-[5-(methylsulfamoyl)-2-oxo-1,3-dihydroindol-3-yl]-3H-inden-1-yl]-1H-pyrrole-2-carboxylate (CID 69444621) is ethyl 4-(2-ethoxy-2-oxoethyl)-3-(3-ethoxy-3-oxopropyl)-5-[2-methyl-3-[5-(methylsulfamoyl)-2-oxo-1,3-dihydroindol-3-yl]-3H-inden-1-yl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(2-ethoxy-2-oxoethyl)-3-(3-ethoxy-3-oxopropyl)-5-[2-methyl-3-[5-(methylsulfamoyl)-2-oxo-1,3-dihydroindol-3-yl]-3H-inden-1-yl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(2-ethoxy-2-oxoethyl)-3-(3-ethoxy-3-oxopropyl)-5-[2-methyl-3-[5-(methylsulfamoyl)-2-oxo-1,3-dihydroindol-3-yl]-3H-inden-1-yl]-1H-pyrrole-2-carboxylate is CCOC(=O)CCc1c(C(=O)OCC)[nH]c(C2=C(C)C(C3C(=O)Nc4ccc(S(=O)(=O)NC)cc43)c3ccccc32)c1CC(=O)OCC.
What is the InChIKey of ethyl 4-(2-ethoxy-2-oxoethyl)-3-(3-ethoxy-3-oxopropyl)-5-[2-methyl-3-[5-(methylsulfamoyl)-2-oxo-1,3-dihydroindol-3-yl]-3H-inden-1-yl]-1H-pyrrole-2-carboxylate?
The InChIKey is GELWRSUPNHHSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O9S/c1-6-45-27(39)16-14-23-24(18-28(40)46-7-2)32(38-33(23)35(42)47-8-3)30-19(4)29(21-11-9-10-12-22(21)30)31-25-17-20(48(43,44)36-5)13-15-26(25)37-34(31)41/h9-13,15,17,29,31,36,38H,6-8,14,16,18H2,1-5H3,(H,37,41).
What are the key properties of ethyl 4-(2-ethoxy-2-oxoethyl)-3-(3-ethoxy-3-oxopropyl)-5-[2-methyl-3-[5-(methylsulfamoyl)-2-oxo-1,3-dihydroindol-3-yl]-3H-inden-1-yl]-1H-pyrrole-2-carboxylate?
ethyl 4-(2-ethoxy-2-oxoethyl)-3-(3-ethoxy-3-oxopropyl)-5-[2-methyl-3-[5-(methylsulfamoyl)-2-oxo-1,3-dihydroindol-3-yl]-3H-inden-1-yl]-1H-pyrrole-2-carboxylate has a molecular weight of 677.78 g/mol, XLogP of 4.36, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-ethoxy-2-oxoethyl)-3-(3-ethoxy-3-oxopropyl)-5-[2-methyl-3-[5-(methylsulfamoyl)-2-oxo-1,3-dihydroindol-3-yl]-3H-inden-1-yl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 69444621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).