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

C23H26FN3O7S — CID 139570295

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

methyl 2-[6-fluoro-1-[[3-[[methoxy(methyl)amino]methoxy]-3-methylbutanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate (PubChem CID 139570295) has the molecular formula C23H26FN3O7S and a molecular weight of 507.54 g/mol. Its IUPAC name is methyl 2-[6-fluoro-1-[[3-[[methoxy(methyl)amino]methoxy]-3-methylbutanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[6-fluoro-1-[[3-[[methoxy(methyl)amino]methoxy]-3-methylbutanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 139570295
• Molecular Formula: C23H26FN3O7S
• Molecular Weight: 507.54 g/mol
• Exact Mass: 507.15
• IUPAC Name: methyl 2-[6-fluoro-1-[[3-[[methoxy(methyl)amino]methoxy]-3-methylbutanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
• SMILES: COC(=O)c1csc(C(=O)c2cn(COC(=O)CC(C)(C)OCN(C)OC)c3cc(F)ccc23)n1
• InChI: InChI=1S/C23H26FN3O7S/c1-23(2,34-12-26(3)32-5)9-19(28)33-13-27-10-16(15-7-6-14(24)8-18(15)27)20(29)21-25-17(11-35-21)22(30)31-4/h6-8,10-11H,9,12-13H2,1-5H3
• InChIKey: AZUWGHQZLCTPHY-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 109.19 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.54
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-fluoro-1-[[3-[[methoxy(methyl)amino]methoxy]-3-methylbutanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of methyl 2-[6-fluoro-1-[[3-[[methoxy(methyl)amino]methoxy]-3-methylbutanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate (CID 139570295) is methyl 2-[6-fluoro-1-[[3-[[methoxy(methyl)amino]methoxy]-3-methylbutanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for methyl 2-[6-fluoro-1-[[3-[[methoxy(methyl)amino]methoxy]-3-methylbutanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for methyl 2-[6-fluoro-1-[[3-[[methoxy(methyl)amino]methoxy]-3-methylbutanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(C(=O)c2cn(COC(=O)CC(C)(C)OCN(C)OC)c3cc(F)ccc23)n1.

What is the InChIKey of methyl 2-[6-fluoro-1-[[3-[[methoxy(methyl)amino]methoxy]-3-methylbutanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?

The InChIKey is AZUWGHQZLCTPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O7S/c1-23(2,34-12-26(3)32-5)9-19(28)33-13-27-10-16(15-7-6-14(24)8-18(15)27)20(29)21-25-17(11-35-21)22(30)31-4/h6-8,10-11H,9,12-13H2,1-5H3.

What are the key properties of methyl 2-[6-fluoro-1-[[3-[[methoxy(methyl)amino]methoxy]-3-methylbutanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?

methyl 2-[6-fluoro-1-[[3-[[methoxy(methyl)amino]methoxy]-3-methylbutanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate has a molecular weight of 507.54 g/mol, XLogP of 3.39, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-fluoro-1-[[3-[[methoxy(methyl)amino]methoxy]-3-methylbutanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 139570295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).