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

C20H18N2O8S — CID 139497415

IUPACmethyl 2-[1-[2-(2-methoxy-2-oxoethoxy)ethoxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)COCCOC(=O)n1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccccc21
InChIInChI=1S/C20H18N2O8S/c1-27-16(23)10-29-7-8-30-20(26)22-9-13(12-5-3-4-6-15(12)22)17(24)18-21-14(11-31-18)19(25)28-2/h3-6,9,11H,7-8,10H2,1-2H3
InChIKeyNKAAASOWMATQAE-UHFFFAOYSA-N
MW446.44 g/mol
LogP2.29
Rot. Bonds8

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

methyl 2-[1-[2-(2-methoxy-2-oxoethoxy)ethoxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate (PubChem CID 139497415) has the molecular formula C20H18N2O8S and a molecular weight of 446.44 g/mol. Its IUPAC name is methyl 2-[1-[2-(2-methoxy-2-oxoethoxy)ethoxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[2-(2-methoxy-2-oxoethoxy)ethoxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
PubChem CID139497415
Molecular FormulaC20H18N2O8S
Molecular Weight446.44 g/mol
Exact Mass446.08
IUPAC Namemethyl 2-[1-[2-(2-methoxy-2-oxoethoxy)ethoxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)COCCOC(=O)n1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccccc21
InChIInChI=1S/C20H18N2O8S/c1-27-16(23)10-29-7-8-30-20(26)22-9-13(12-5-3-4-6-15(12)22)17(24)18-21-14(11-31-18)19(25)28-2/h3-6,9,11H,7-8,10H2,1-2H3
InChIKeyNKAAASOWMATQAE-UHFFFAOYSA-N
XLogP2.29
TPSA123.02 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.44
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 2-[1-[2-(2-methoxy-2-oxoethoxy)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-methoxy-2-oxoethoxy)ethoxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[1-[2-(2-methoxy-2-oxoethoxy)ethoxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate (CID 139497415) is methyl 2-[1-[2-(2-methoxy-2-oxoethoxy)ethoxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[1-[2-(2-methoxy-2-oxoethoxy)ethoxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[1-[2-(2-methoxy-2-oxoethoxy)ethoxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate is COC(=O)COCCOC(=O)n1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccccc21.
What is the InChIKey of methyl 2-[1-[2-(2-methoxy-2-oxoethoxy)ethoxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The InChIKey is NKAAASOWMATQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O8S/c1-27-16(23)10-29-7-8-30-20(26)22-9-13(12-5-3-4-6-15(12)22)17(24)18-21-14(11-31-18)19(25)28-2/h3-6,9,11H,7-8,10H2,1-2H3.
What are the key properties of methyl 2-[1-[2-(2-methoxy-2-oxoethoxy)ethoxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
methyl 2-[1-[2-(2-methoxy-2-oxoethoxy)ethoxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate has a molecular weight of 446.44 g/mol, XLogP of 2.29, 8 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-methoxy-2-oxoethoxy)ethoxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 139497415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).