methyl 2-[1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate

C20H20N2O5S — CID 142391643

IUPACmethyl 2-[1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(=O)c2cn(COC(=O)CC(C)C)c3ccccc23)n1
InChIInChI=1S/C20H20N2O5S/c1-12(2)8-17(23)27-11-22-9-14(13-6-4-5-7-16(13)22)18(24)19-21-15(10-28-19)20(25)26-3/h4-7,9-10,12H,8,11H2,1-3H3
InChIKeyASRSJVGQQODRFU-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.66
Rot. Bonds7

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

methyl 2-[1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate (PubChem CID 142391643) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is methyl 2-[1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate
PubChem CID142391643
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Namemethyl 2-[1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(=O)c2cn(COC(=O)CC(C)C)c3ccccc23)n1
InChIInChI=1S/C20H20N2O5S/c1-12(2)8-17(23)27-11-22-9-14(13-6-4-5-7-16(13)22)18(24)19-21-15(10-28-19)20(25)26-3/h4-7,9-10,12H,8,11H2,1-3H3
InChIKeyASRSJVGQQODRFU-UHFFFAOYSA-N
XLogP3.66
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[1-(3-methylbutanoyloxymethyl)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-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate (CID 142391643) is methyl 2-[1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(C(=O)c2cn(COC(=O)CC(C)C)c3ccccc23)n1.
What is the InChIKey of methyl 2-[1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The InChIKey is ASRSJVGQQODRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-12(2)8-17(23)27-11-22-9-14(13-6-4-5-7-16(13)22)18(24)19-21-15(10-28-19)20(25)26-3/h4-7,9-10,12H,8,11H2,1-3H3.
What are the key properties of methyl 2-[1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
methyl 2-[1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate has a molecular weight of 400.46 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 142391643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).