dimethyl 5-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate

C23H26N2O6S — CID 110503972

IUPACdimethyl 5-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOc1ccc2c(c1)c(C)c(C(=O)Nc1sc(C(=O)OC)c(C)c1C(=O)OC)n2CC
InChIInChI=1S/C23H26N2O6S/c1-7-25-16-10-9-14(31-8-2)11-15(16)12(3)18(25)20(26)24-21-17(22(27)29-5)13(4)19(32-21)23(28)30-6/h9-11H,7-8H2,1-6H3,(H,24,26)
InChIKeyYDNZZVXTWOHWDE-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.56
Rot. Bonds7

About dimethyl 5-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate

dimethyl 5-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 110503972) has the molecular formula C23H26N2O6S and a molecular weight of 458.54 g/mol. Its IUPAC name is dimethyl 5-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID110503972
Molecular FormulaC23H26N2O6S
Molecular Weight458.54 g/mol
Exact Mass458.15
IUPAC Namedimethyl 5-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOc1ccc2c(c1)c(C)c(C(=O)Nc1sc(C(=O)OC)c(C)c1C(=O)OC)n2CC
InChIInChI=1S/C23H26N2O6S/c1-7-25-16-10-9-14(31-8-2)11-15(16)12(3)18(25)20(26)24-21-17(22(27)29-5)13(4)19(32-21)23(28)30-6/h9-11H,7-8H2,1-6H3,(H,24,26)
InChIKeyYDNZZVXTWOHWDE-UHFFFAOYSA-N
XLogP4.56
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-5-ethylthiophene-3-carboxylate
CID 110504013
5-ethoxy-1-ethyl-3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)indole-2-carboxamide
CID 110503961
5-ethoxy-1-ethyl-N-(4-ethylphenyl)-3-methylindole-2-carboxamide
CID 110502331
5-ethoxy-1-ethyl-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)indole-2-carboxamide
CID 110504039
5-ethoxy-1-ethyl-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-3-methylindole-2-carboxamide
CID 110503964
N-(3,4-dichlorophenyl)-5-ethoxy-1-ethyl-3-methylindole-2-carboxamide
CID 110502266
N-(3-chloro-4-fluorophenyl)-5-ethoxy-1-ethyl-3-methylindole-2-carboxamide
CID 110502258
2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]butanoic acid
CID 110497828
4-O-ethyl 2-O-(2-methylpropyl) 5-[(1-ethyl-3-methylindole-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 110503643
ethyl 4-(4-ethoxyphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]-5-methylthiophene-3-carboxylate
CID 110503642
dimethyl 3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2,4-dicarboxylate
CID 2933338
2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-3-hydroxybutanoic acid
CID 110497830

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate (CID 110503972) is dimethyl 5-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate is CCOc1ccc2c(c1)c(C)c(C(=O)Nc1sc(C(=O)OC)c(C)c1C(=O)OC)n2CC.
What is the InChIKey of dimethyl 5-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is YDNZZVXTWOHWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6S/c1-7-25-16-10-9-14(31-8-2)11-15(16)12(3)18(25)20(26)24-21-17(22(27)29-5)13(4)19(32-21)23(28)30-6/h9-11H,7-8H2,1-6H3,(H,24,26).
What are the key properties of dimethyl 5-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?
dimethyl 5-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 458.54 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 110503972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).