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

C24H28N2O6S — CID 142391655

IUPACmethyl 2-[1-[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(=O)c2cn(C(=O)C(C)(C)OCCC(C)(C)OC)c3ccccc23)n1
InChIInChI=1S/C24H28N2O6S/c1-23(2,31-6)11-12-32-24(3,4)22(29)26-13-16(15-9-7-8-10-18(15)26)19(27)20-25-17(14-33-20)21(28)30-5/h7-10,13-14H,11-12H2,1-6H3
InChIKeyVMJXOAYWAPHTKI-UHFFFAOYSA-N
MW472.56 g/mol
LogP4.37
Rot. Bonds9

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

methyl 2-[1-[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate (PubChem CID 142391655) has the molecular formula C24H28N2O6S and a molecular weight of 472.56 g/mol. Its IUPAC name is methyl 2-[1-[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
PubChem CID142391655
Molecular FormulaC24H28N2O6S
Molecular Weight472.56 g/mol
Exact Mass472.17
IUPAC Namemethyl 2-[1-[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(=O)c2cn(C(=O)C(C)(C)OCCC(C)(C)OC)c3ccccc23)n1
InChIInChI=1S/C24H28N2O6S/c1-23(2,31-6)11-12-32-24(3,4)22(29)26-13-16(15-9-7-8-10-18(15)26)19(27)20-25-17(14-33-20)21(28)30-5/h7-10,13-14H,11-12H2,1-6H3
InChIKeyVMJXOAYWAPHTKI-UHFFFAOYSA-N
XLogP4.37
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[1-[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate (CID 142391655) is methyl 2-[1-[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[1-[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[1-[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(C(=O)c2cn(C(=O)C(C)(C)OCCC(C)(C)OC)c3ccccc23)n1.
What is the InChIKey of methyl 2-[1-[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The InChIKey is VMJXOAYWAPHTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6S/c1-23(2,31-6)11-12-32-24(3,4)22(29)26-13-16(15-9-7-8-10-18(15)26)19(27)20-25-17(14-33-20)21(28)30-5/h7-10,13-14H,11-12H2,1-6H3.
What are the key properties of methyl 2-[1-[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
methyl 2-[1-[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate has a molecular weight of 472.56 g/mol, XLogP of 4.37, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 142391655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).