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

C19H19N3O4S — CID 139497338

IUPACmethyl 2-[1-(2-amino-3-methylbutanoyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(=O)c2cn(C(=O)C(N)C(C)C)c3ccccc23)n1
InChIInChI=1S/C19H19N3O4S/c1-10(2)15(20)18(24)22-8-12(11-6-4-5-7-14(11)22)16(23)17-21-13(9-27-17)19(25)26-3/h4-10,15H,20H2,1-3H3
InChIKeyXBPQUTPAYUPQJC-UHFFFAOYSA-N
MW385.45 g/mol
LogP2.74
Rot. Bonds5

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

methyl 2-[1-(2-amino-3-methylbutanoyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate (PubChem CID 139497338) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is methyl 2-[1-(2-amino-3-methylbutanoyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-(2-amino-3-methylbutanoyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate
PubChem CID139497338
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Namemethyl 2-[1-(2-amino-3-methylbutanoyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(=O)c2cn(C(=O)C(N)C(C)C)c3ccccc23)n1
InChIInChI=1S/C19H19N3O4S/c1-10(2)15(20)18(24)22-8-12(11-6-4-5-7-14(11)22)16(23)17-21-13(9-27-17)19(25)26-3/h4-10,15H,20H2,1-3H3
InChIKeyXBPQUTPAYUPQJC-UHFFFAOYSA-N
XLogP2.74
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2-amino-3-methylbutanoyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[1-(2-amino-3-methylbutanoyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate (CID 139497338) is methyl 2-[1-(2-amino-3-methylbutanoyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[1-(2-amino-3-methylbutanoyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[1-(2-amino-3-methylbutanoyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(C(=O)c2cn(C(=O)C(N)C(C)C)c3ccccc23)n1.
What is the InChIKey of methyl 2-[1-(2-amino-3-methylbutanoyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The InChIKey is XBPQUTPAYUPQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-10(2)15(20)18(24)22-8-12(11-6-4-5-7-14(11)22)16(23)17-21-13(9-27-17)19(25)26-3/h4-10,15H,20H2,1-3H3.
What are the key properties of methyl 2-[1-(2-amino-3-methylbutanoyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
methyl 2-[1-(2-amino-3-methylbutanoyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate has a molecular weight of 385.45 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2-amino-3-methylbutanoyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 139497338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).