methyl 2-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate

C22H24N2O8S — CID 139497138

IUPACmethyl 2-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
SMILESCOCCOCCOCCOC(=O)n1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccccc21
InChIInChI=1S/C22H24N2O8S/c1-28-7-8-30-9-10-31-11-12-32-22(27)24-13-16(15-5-3-4-6-18(15)24)19(25)20-23-17(14-33-20)21(26)29-2/h3-6,13-14H,7-12H2,1-2H3
InChIKeyYJHBWOSQEFKTJV-UHFFFAOYSA-N
MW476.51 g/mol
LogP2.78
Rot. Bonds12

About methyl 2-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate

methyl 2-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate (PubChem CID 139497138) has the molecular formula C22H24N2O8S and a molecular weight of 476.51 g/mol. Its IUPAC name is methyl 2-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
PubChem CID139497138
Molecular FormulaC22H24N2O8S
Molecular Weight476.51 g/mol
Exact Mass476.13
IUPAC Namemethyl 2-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
SMILESCOCCOCCOCCOC(=O)n1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccccc21
InChIInChI=1S/C22H24N2O8S/c1-28-7-8-30-9-10-31-11-12-32-22(27)24-13-16(15-5-3-4-6-18(15)24)19(25)20-23-17(14-33-20)21(26)29-2/h3-6,13-14H,7-12H2,1-2H3
InChIKeyYJHBWOSQEFKTJV-UHFFFAOYSA-N
XLogP2.78
TPSA115.18 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.51
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 2-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate (CID 139497138) is methyl 2-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate is COCCOCCOCCOC(=O)n1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccccc21.
What is the InChIKey of methyl 2-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The InChIKey is YJHBWOSQEFKTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O8S/c1-28-7-8-30-9-10-31-11-12-32-22(27)24-13-16(15-5-3-4-6-18(15)24)19(25)20-23-17(14-33-20)21(26)29-2/h3-6,13-14H,7-12H2,1-2H3.
What are the key properties of methyl 2-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
methyl 2-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate has a molecular weight of 476.51 g/mol, XLogP of 2.78, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 139497138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).