4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]thiophene-2,4-dicarboxylate

C28H34N2O6S — CID 110503834

IUPAC4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]thiophene-2,4-dicarboxylate
SMILESC=CCn1c(C(=O)Nc2sc(C(=O)OCCOC)c(C)c2C(=O)OCC)c(C)c2cc(C(C)C)ccc21
InChIInChI=1S/C28H34N2O6S/c1-8-12-30-21-11-10-19(16(3)4)15-20(21)17(5)23(30)25(31)29-26-22(27(32)35-9-2)18(6)24(37-26)28(33)36-14-13-34-7/h8,10-11,15-16H,1,9,12-14H2,2-7H3,(H,29,31)
InChIKeyXKZVBTUBTLHVAG-UHFFFAOYSA-N
MW526.66 g/mol
LogP5.86
Rot. Bonds11

About 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]thiophene-2,4-dicarboxylate

4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]thiophene-2,4-dicarboxylate (PubChem CID 110503834) has the molecular formula C28H34N2O6S and a molecular weight of 526.66 g/mol. Its IUPAC name is 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]thiophene-2,4-dicarboxylate
PubChem CID110503834
Molecular FormulaC28H34N2O6S
Molecular Weight526.66 g/mol
Exact Mass526.21
IUPAC Name4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]thiophene-2,4-dicarboxylate
SMILESC=CCn1c(C(=O)Nc2sc(C(=O)OCCOC)c(C)c2C(=O)OCC)c(C)c2cc(C(C)C)ccc21
InChIInChI=1S/C28H34N2O6S/c1-8-12-30-21-11-10-19(16(3)4)15-20(21)17(5)23(30)25(31)29-26-22(27(32)35-9-2)18(6)24(37-26)28(33)36-14-13-34-7/h8,10-11,15-16H,1,9,12-14H2,2-7H3,(H,29,31)
InChIKeyXKZVBTUBTLHVAG-UHFFFAOYSA-N
XLogP5.86
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]thiophene-2,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
CID 110503820
methyl 3-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]thiophene-2-carboxylate
CID 110502035
dimethyl 5-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 110503972
N-[2-(diethylamino)ethyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
CID 110497608
4-O-ethyl 2-O-(2-methylpropyl) 5-[(1-ethyl-3-methylindole-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 110503643
3-methyl-N-(3-nitrophenyl)-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
CID 110501964
N-[(4-chlorophenyl)methyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
CID 110497639
N-(9,10-dioxoanthracen-2-yl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
CID 110501979
ethyl 3-[ethyl-(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]propanoate
CID 110498940
N-(9,10-dioxoanthracen-1-yl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
CID 110501940
N-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
CID 110503859
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-(propanoylamino)thiophene-2,4-dicarboxylate
CID 28694170

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]thiophene-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]thiophene-2,4-dicarboxylate (CID 110503834) is 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]thiophene-2,4-dicarboxylate is C=CCn1c(C(=O)Nc2sc(C(=O)OCCOC)c(C)c2C(=O)OCC)c(C)c2cc(C(C)C)ccc21.
What is the InChIKey of 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]thiophene-2,4-dicarboxylate?
The InChIKey is XKZVBTUBTLHVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O6S/c1-8-12-30-21-11-10-19(16(3)4)15-20(21)17(5)23(30)25(31)29-26-22(27(32)35-9-2)18(6)24(37-26)28(33)36-14-13-34-7/h8,10-11,15-16H,1,9,12-14H2,2-7H3,(H,29,31).
What are the key properties of 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]thiophene-2,4-dicarboxylate?
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]thiophene-2,4-dicarboxylate has a molecular weight of 526.66 g/mol, XLogP of 5.86, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 110503834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).