1-(5-bromo-2,3-dihydroindol-1-yl)propan-1-one;methyl 3-methyl-4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoate;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C46H54BBrN2O8 — CID 167622660

IUPAC1-(5-bromo-2,3-dihydroindol-1-yl)propan-1-one;methyl 3-methyl-4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoate;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCCC(=O)N1CCc2cc(-c3ccc(C(=O)OC)cc3C)ccc21.CCC(=O)N1CCc2cc(Br)ccc21.COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1
InChIInChI=1S/C20H21NO3.C15H21BO4.C11H12BrNO/c1-4-19(22)21-10-9-15-12-14(6-8-18(15)21)17-7-5-16(11-13(17)2)20(23)24-3;1-10-9-11(13(17)18-6)7-8-12(10)16-19-14(2,3)15(4,5)20-16;1-2-11(14)13-6-5-8-7-9(12)3-4-10(8)13/h5-8,11-12H,4,9-10H2,1-3H3;7-9H,1-6H3;3-4,7H,2,5-6H2,1H3
InChIKeyMQVHNPWGWUBQEU-UHFFFAOYSA-N
MW853.66 g/mol
LogP8.58
Rot. Bonds6

About 1-(5-bromo-2,3-dihydroindol-1-yl)propan-1-one;methyl 3-methyl-4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoate;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

1-(5-bromo-2,3-dihydroindol-1-yl)propan-1-one;methyl 3-methyl-4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoate;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 167622660) has the molecular formula C46H54BBrN2O8 and a molecular weight of 853.66 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dihydroindol-1-yl)propan-1-one;methyl 3-methyl-4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoate;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Name1-(5-bromo-2,3-dihydroindol-1-yl)propan-1-one;methyl 3-methyl-4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoate;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID167622660
Molecular FormulaC46H54BBrN2O8
Molecular Weight853.66 g/mol
Exact Mass852.32
IUPAC Name1-(5-bromo-2,3-dihydroindol-1-yl)propan-1-one;methyl 3-methyl-4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoate;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCCC(=O)N1CCc2cc(-c3ccc(C(=O)OC)cc3C)ccc21.CCC(=O)N1CCc2cc(Br)ccc21.COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1
InChIInChI=1S/C20H21NO3.C15H21BO4.C11H12BrNO/c1-4-19(22)21-10-9-15-12-14(6-8-18(15)21)17-7-5-16(11-13(17)2)20(23)24-3;1-10-9-11(13(17)18-6)7-8-12(10)16-19-14(2,3)15(4,5)20-16;1-2-11(14)13-6-5-8-7-9(12)3-4-10(8)13/h5-8,11-12H,4,9-10H2,1-3H3;7-9H,1-6H3;3-4,7H,2,5-6H2,1H3
InChIKeyMQVHNPWGWUBQEU-UHFFFAOYSA-N
XLogP8.58
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.66
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-(5-bromo-2,3-dihydroindol-1-yl)propan-1-one;methyl 3-methyl-4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoate;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dihydroindol-1-yl)propan-1-one;methyl 3-methyl-4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoate;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The IUPAC name of 1-(5-bromo-2,3-dihydroindol-1-yl)propan-1-one;methyl 3-methyl-4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoate;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 167622660) is 1-(5-bromo-2,3-dihydroindol-1-yl)propan-1-one;methyl 3-methyl-4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoate;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
What is the SMILES notation for 1-(5-bromo-2,3-dihydroindol-1-yl)propan-1-one;methyl 3-methyl-4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoate;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The canonical SMILES for 1-(5-bromo-2,3-dihydroindol-1-yl)propan-1-one;methyl 3-methyl-4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoate;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is CCC(=O)N1CCc2cc(-c3ccc(C(=O)OC)cc3C)ccc21.CCC(=O)N1CCc2cc(Br)ccc21.COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1.
What is the InChIKey of 1-(5-bromo-2,3-dihydroindol-1-yl)propan-1-one;methyl 3-methyl-4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoate;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is MQVHNPWGWUBQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3.C15H21BO4.C11H12BrNO/c1-4-19(22)21-10-9-15-12-14(6-8-18(15)21)17-7-5-16(11-13(17)2)20(23)24-3;1-10-9-11(13(17)18-6)7-8-12(10)16-19-14(2,3)15(4,5)20-16;1-2-11(14)13-6-5-8-7-9(12)3-4-10(8)13/h5-8,11-12H,4,9-10H2,1-3H3;7-9H,1-6H3;3-4,7H,2,5-6H2,1H3.
What are the key properties of 1-(5-bromo-2,3-dihydroindol-1-yl)propan-1-one;methyl 3-methyl-4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoate;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
1-(5-bromo-2,3-dihydroindol-1-yl)propan-1-one;methyl 3-methyl-4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoate;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 853.66 g/mol, XLogP of 8.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,3-dihydroindol-1-yl)propan-1-one;methyl 3-methyl-4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoate;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 167622660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).