methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate

C20H20FN3O5S — CID 139497285

IUPACmethyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(=O)c2cn(COC(=O)C(N)C(C)C)c3cc(F)ccc23)n1
InChIInChI=1S/C20H20FN3O5S/c1-10(2)16(22)20(27)29-9-24-7-13(12-5-4-11(21)6-15(12)24)17(25)18-23-14(8-30-18)19(26)28-3/h4-8,10,16H,9,22H2,1-3H3
InChIKeyZRQTWCHKXDRDMV-UHFFFAOYSA-N
MW433.46 g/mol
LogP2.74
Rot. Bonds7

About methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate

methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate (PubChem CID 139497285) has the molecular formula C20H20FN3O5S and a molecular weight of 433.46 g/mol. Its IUPAC name is methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate
PubChem CID139497285
Molecular FormulaC20H20FN3O5S
Molecular Weight433.46 g/mol
Exact Mass433.11
IUPAC Namemethyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(=O)c2cn(COC(=O)C(N)C(C)C)c3cc(F)ccc23)n1
InChIInChI=1S/C20H20FN3O5S/c1-10(2)16(22)20(27)29-9-24-7-13(12-5-4-11(21)6-15(12)24)17(25)18-23-14(8-30-18)19(26)28-3/h4-8,10,16H,9,22H2,1-3H3
InChIKeyZRQTWCHKXDRDMV-UHFFFAOYSA-N
XLogP2.74
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate (CID 139497285) is methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(C(=O)c2cn(COC(=O)C(N)C(C)C)c3cc(F)ccc23)n1.
What is the InChIKey of methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The InChIKey is ZRQTWCHKXDRDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O5S/c1-10(2)16(22)20(27)29-9-24-7-13(12-5-4-11(21)6-15(12)24)17(25)18-23-14(8-30-18)19(26)28-3/h4-8,10,16H,9,22H2,1-3H3.
What are the key properties of methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate?
methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate has a molecular weight of 433.46 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 139497285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).