3-hydroxy-3-methylbutan-2-one;methyl 3-amino-4-bromobenzoate;methyl 4-amino-3-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate;methyl 4-bromo-3-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate;methyl 1-[5-(difluoromethoxy)-2-fluorophenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxylate;methyl 1-(3-hydroxy-3-methylbutan-2-yl)-2-oxo-3H-indole-6-carboxylate

C75H96Br2F3N7O19 — CID 165055936

IUPAC3-hydroxy-3-methylbutan-2-one;methyl 3-amino-4-bromobenzoate;methyl 4-amino-3-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate;methyl 4-bromo-3-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate;methyl 1-[5-(difluoromethoxy)-2-fluorophenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxylate;methyl 1-(3-hydroxy-3-methylbutan-2-yl)-2-oxo-3H-indole-6-carboxylate
SMILESCC(=O)C(C)(C)O.COC(=O)c1ccc(Br)c(N)c1.COC(=O)c1ccc(Br)c(NC(C)C(C)(C)O)c1.COC(=O)c1ccc(N)c(NC(C)C(C)(C)O)c1.COC(=O)c1ccc2c(c1)N(C(C)C(C)(C)O)C(=O)C2.COC(=O)c1ccc2c(c1)n(C(C)C(C)(C)O)c(=O)n2-c1cc(OC(F)F)ccc1F
InChIInChI=1S/C21H21F3N2O5.C15H19NO4.C13H18BrNO3.C13H20N2O3.C8H8BrNO2.C5H10O2/c1-11(21(2,3)29)25-17-9-12(18(27)30-4)5-8-15(17)26(20(25)28)16-10-13(31-19(23)24)6-7-14(16)22;1-9(15(2,3)19)16-12-7-11(14(18)20-4)6-5-10(12)8-13(16)17;2*1-8(13(2,3)17)15-11-7-9(12(16)18-4)5-6-10(11)14;1-12-8(11)5-2-3-6(9)7(10)4-5;1-4(6)5(2,3)7/h5-11,19,29H,1-4H3;5-7,9,19H,8H2,1-4H3;5-8,15,17H,1-4H3;5-8,15,17H,14H2,1-4H3;2-4H,10H2,1H3;7H,1-3H3
InChIKeyQKOFKSWMJLYILH-UHFFFAOYSA-N
MW1616.42 g/mol
LogP11.77
Rot. Bonds19

About 3-hydroxy-3-methylbutan-2-one;methyl 3-amino-4-bromobenzoate;methyl 4-amino-3-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate;methyl 4-bromo-3-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate;methyl 1-[5-(difluoromethoxy)-2-fluorophenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxylate;methyl 1-(3-hydroxy-3-methylbutan-2-yl)-2-oxo-3H-indole-6-carboxylate

3-hydroxy-3-methylbutan-2-one;methyl 3-amino-4-bromobenzoate;methyl 4-amino-3-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate;methyl 4-bromo-3-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate;methyl 1-[5-(difluoromethoxy)-2-fluorophenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxylate;methyl 1-(3-hydroxy-3-methylbutan-2-yl)-2-oxo-3H-indole-6-carboxylate (PubChem CID 165055936) has the molecular formula C75H96Br2F3N7O19 and a molecular weight of 1616.42 g/mol. Its IUPAC name is 3-hydroxy-3-methylbutan-2-one;methyl 3-amino-4-bromobenzoate;methyl 4-amino-3-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate;methyl 4-bromo-3-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate;methyl 1-[5-(difluoromethoxy)-2-fluorophenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxylate;methyl 1-(3-hydroxy-3-methylbutan-2-yl)-2-oxo-3H-indole-6-carboxylate.

Molecular Properties

Compound Name3-hydroxy-3-methylbutan-2-one;methyl 3-amino-4-bromobenzoate;methyl 4-amino-3-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate;methyl 4-bromo-3-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate;methyl 1-[5-(difluoromethoxy)-2-fluorophenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxylate;methyl 1-(3-hydroxy-3-methylbutan-2-yl)-2-oxo-3H-indole-6-carboxylate
PubChem CID165055936
Molecular FormulaC75H96Br2F3N7O19
Molecular Weight1616.42 g/mol
Exact Mass1613.51
IUPAC Name3-hydroxy-3-methylbutan-2-one;methyl 3-amino-4-bromobenzoate;methyl 4-amino-3-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate;methyl 4-bromo-3-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate;methyl 1-[5-(difluoromethoxy)-2-fluorophenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxylate;methyl 1-(3-hydroxy-3-methylbutan-2-yl)-2-oxo-3H-indole-6-carboxylate
SMILESCC(=O)C(C)(C)O.COC(=O)c1ccc(Br)c(N)c1.COC(=O)c1ccc(Br)c(NC(C)C(C)(C)O)c1.COC(=O)c1ccc(N)c(NC(C)C(C)(C)O)c1.COC(=O)c1ccc2c(c1)N(C(C)C(C)(C)O)C(=O)C2.COC(=O)c1ccc2c(c1)n(C(C)C(C)(C)O)c(=O)n2-c1cc(OC(F)F)ccc1F
InChIInChI=1S/C21H21F3N2O5.C15H19NO4.C13H18BrNO3.C13H20N2O3.C8H8BrNO2.C5H10O2/c1-11(21(2,3)29)25-17-9-12(18(27)30-4)5-8-15(17)26(20(25)28)16-10-13(31-19(23)24)6-7-14(16)22;1-9(15(2,3)19)16-12-7-11(14(18)20-4)6-5-10(12)8-13(16)17;2*1-8(13(2,3)17)15-11-7-9(12(16)18-4)5-6-10(11)14;1-12-8(11)5-2-3-6(9)7(10)4-5;1-4(6)5(2,3)7/h5-11,19,29H,1-4H3;5-7,9,19H,8H2,1-4H3;5-8,15,17H,1-4H3;5-8,15,17H,14H2,1-4H3;2-4H,10H2,1H3;7H,1-3H3
InChIKeyQKOFKSWMJLYILH-UHFFFAOYSA-N
XLogP11.77
TPSA382.29 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds19
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001616.42
LogP ≤ 511.77
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-hydroxy-3-methylbutan-2-one;methyl 3-amino-4-bromobenzoate;methyl 4-amino-3-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate;methyl 4-bromo-3-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate;methyl 1-[5-(difluoromethoxy)-2-fluorophenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxylate;methyl 1-(3-hydroxy-3-methylbutan-2-yl)-2-oxo-3H-indole-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methylbutan-2-one;methyl 3-amino-4-bromobenzoate;methyl 4-amino-3-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate;methyl 4-bromo-3-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate;methyl 1-[5-(difluoromethoxy)-2-fluorophenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxylate;methyl 1-(3-hydroxy-3-methylbutan-2-yl)-2-oxo-3H-indole-6-carboxylate?
The IUPAC name of 3-hydroxy-3-methylbutan-2-one;methyl 3-amino-4-bromobenzoate;methyl 4-amino-3-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate;methyl 4-bromo-3-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate;methyl 1-[5-(difluoromethoxy)-2-fluorophenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxylate;methyl 1-(3-hydroxy-3-methylbutan-2-yl)-2-oxo-3H-indole-6-carboxylate (CID 165055936) is 3-hydroxy-3-methylbutan-2-one;methyl 3-amino-4-bromobenzoate;methyl 4-amino-3-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate;methyl 4-bromo-3-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate;methyl 1-[5-(difluoromethoxy)-2-fluorophenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxylate;methyl 1-(3-hydroxy-3-methylbutan-2-yl)-2-oxo-3H-indole-6-carboxylate.
What is the SMILES notation for 3-hydroxy-3-methylbutan-2-one;methyl 3-amino-4-bromobenzoate;methyl 4-amino-3-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate;methyl 4-bromo-3-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate;methyl 1-[5-(difluoromethoxy)-2-fluorophenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxylate;methyl 1-(3-hydroxy-3-methylbutan-2-yl)-2-oxo-3H-indole-6-carboxylate?
The canonical SMILES for 3-hydroxy-3-methylbutan-2-one;methyl 3-amino-4-bromobenzoate;methyl 4-amino-3-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate;methyl 4-bromo-3-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate;methyl 1-[5-(difluoromethoxy)-2-fluorophenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxylate;methyl 1-(3-hydroxy-3-methylbutan-2-yl)-2-oxo-3H-indole-6-carboxylate is CC(=O)C(C)(C)O.COC(=O)c1ccc(Br)c(N)c1.COC(=O)c1ccc(Br)c(NC(C)C(C)(C)O)c1.COC(=O)c1ccc(N)c(NC(C)C(C)(C)O)c1.COC(=O)c1ccc2c(c1)N(C(C)C(C)(C)O)C(=O)C2.COC(=O)c1ccc2c(c1)n(C(C)C(C)(C)O)c(=O)n2-c1cc(OC(F)F)ccc1F.
What is the InChIKey of 3-hydroxy-3-methylbutan-2-one;methyl 3-amino-4-bromobenzoate;methyl 4-amino-3-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate;methyl 4-bromo-3-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate;methyl 1-[5-(difluoromethoxy)-2-fluorophenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxylate;methyl 1-(3-hydroxy-3-methylbutan-2-yl)-2-oxo-3H-indole-6-carboxylate?
The InChIKey is QKOFKSWMJLYILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O5.C15H19NO4.C13H18BrNO3.C13H20N2O3.C8H8BrNO2.C5H10O2/c1-11(21(2,3)29)25-17-9-12(18(27)30-4)5-8-15(17)26(20(25)28)16-10-13(31-19(23)24)6-7-14(16)22;1-9(15(2,3)19)16-12-7-11(14(18)20-4)6-5-10(12)8-13(16)17;2*1-8(13(2,3)17)15-11-7-9(12(16)18-4)5-6-10(11)14;1-12-8(11)5-2-3-6(9)7(10)4-5;1-4(6)5(2,3)7/h5-11,19,29H,1-4H3;5-7,9,19H,8H2,1-4H3;5-8,15,17H,1-4H3;5-8,15,17H,14H2,1-4H3;2-4H,10H2,1H3;7H,1-3H3.
What are the key properties of 3-hydroxy-3-methylbutan-2-one;methyl 3-amino-4-bromobenzoate;methyl 4-amino-3-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate;methyl 4-bromo-3-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate;methyl 1-[5-(difluoromethoxy)-2-fluorophenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxylate;methyl 1-(3-hydroxy-3-methylbutan-2-yl)-2-oxo-3H-indole-6-carboxylate?
3-hydroxy-3-methylbutan-2-one;methyl 3-amino-4-bromobenzoate;methyl 4-amino-3-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate;methyl 4-bromo-3-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate;methyl 1-[5-(difluoromethoxy)-2-fluorophenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxylate;methyl 1-(3-hydroxy-3-methylbutan-2-yl)-2-oxo-3H-indole-6-carboxylate has a molecular weight of 1616.42 g/mol, XLogP of 11.77, 19 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methylbutan-2-one;methyl 3-amino-4-bromobenzoate;methyl 4-amino-3-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate;methyl 4-bromo-3-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate;methyl 1-[5-(difluoromethoxy)-2-fluorophenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxylate;methyl 1-(3-hydroxy-3-methylbutan-2-yl)-2-oxo-3H-indole-6-carboxylate is sourced from PubChem (CID 165055936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).