methyl 3-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzoate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

C27H29BBrN3O5 — CID 160955964

IUPACmethyl 3-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzoate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
SMILESCC1(C)OB(c2ccc3cn[nH]c3c2)OC1(C)C.COC(=O)c1cccc(Cn2cc(Br)ccc2=O)c1
InChIInChI=1S/C14H12BrNO3.C13H17BN2O2/c1-19-14(18)11-4-2-3-10(7-11)8-16-9-12(15)5-6-13(16)17;1-12(2)13(3,4)18-14(17-12)10-6-5-9-8-15-16-11(9)7-10/h2-7,9H,8H2,1H3;5-8H,1-4H3,(H,15,16)
InChIKeySWJUBEQRFCDPRX-UHFFFAOYSA-N
MW566.26 g/mol
LogP4.31
Rot. Bonds4

About methyl 3-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzoate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

methyl 3-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzoate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole (PubChem CID 160955964) has the molecular formula C27H29BBrN3O5 and a molecular weight of 566.26 g/mol. Its IUPAC name is methyl 3-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzoate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole.

Molecular Properties

Compound Namemethyl 3-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzoate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
PubChem CID160955964
Molecular FormulaC27H29BBrN3O5
Molecular Weight566.26 g/mol
Exact Mass565.14
IUPAC Namemethyl 3-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzoate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
SMILESCC1(C)OB(c2ccc3cn[nH]c3c2)OC1(C)C.COC(=O)c1cccc(Cn2cc(Br)ccc2=O)c1
InChIInChI=1S/C14H12BrNO3.C13H17BN2O2/c1-19-14(18)11-4-2-3-10(7-11)8-16-9-12(15)5-6-13(16)17;1-12(2)13(3,4)18-14(17-12)10-6-5-9-8-15-16-11(9)7-10/h2-7,9H,8H2,1H3;5-8H,1-4H3,(H,15,16)
InChIKeySWJUBEQRFCDPRX-UHFFFAOYSA-N
XLogP4.31
TPSA95.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.26
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzoate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole with MolForge

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Related Compounds

tert-butyl 4-[(5-bromo-2-oxo-1-pyridinyl)methyl]pyrazole-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 159918774
N-[3-[[5-(1H-indazol-6-yl)-2-oxo-1-pyridinyl]methyl]phenyl]acetamide
CID 129052064
1-(naphthalen-2-ylmethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
CID 140931483
methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 53217133
6-bromonaphthalene-2-carboxylic acid;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 160725400
methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzoate
CID 172638888
1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one;6-bromo-3-pyridin-4-yl-1H-indazole
CID 159298300
tert-butyl N-[3-[[5-(1H-indazol-6-yl)-2-oxo-1-pyridinyl]methyl]phenyl]carbamate
CID 140931435
methyl 3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]benzoate
CID 42883415
methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
CID 53216766
methyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 58553362
methyl 1-[(3-methylphenyl)methyl]-6-oxopyridine-3-carboxylate
CID 30093772

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzoate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
The IUPAC name of methyl 3-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzoate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole (CID 160955964) is methyl 3-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzoate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole.
What is the SMILES notation for methyl 3-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzoate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
The canonical SMILES for methyl 3-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzoate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole is CC1(C)OB(c2ccc3cn[nH]c3c2)OC1(C)C.COC(=O)c1cccc(Cn2cc(Br)ccc2=O)c1.
What is the InChIKey of methyl 3-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzoate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
The InChIKey is SWJUBEQRFCDPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3.C13H17BN2O2/c1-19-14(18)11-4-2-3-10(7-11)8-16-9-12(15)5-6-13(16)17;1-12(2)13(3,4)18-14(17-12)10-6-5-9-8-15-16-11(9)7-10/h2-7,9H,8H2,1H3;5-8H,1-4H3,(H,15,16).
What are the key properties of methyl 3-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzoate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
methyl 3-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzoate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole has a molecular weight of 566.26 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzoate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole is sourced from PubChem (CID 160955964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).