methyl 5-bromopyrimidine-2-carboxylate;5-(1-propanoyl-2,3-dihydroindol-5-yl)pyrimidine-2-carboxylic acid;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-1-one

C39H44BBrN6O8 — CID 167652180

IUPACmethyl 5-bromopyrimidine-2-carboxylate;5-(1-propanoyl-2,3-dihydroindol-5-yl)pyrimidine-2-carboxylic acid;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-1-one
SMILESCCC(=O)N1CCc2cc(-c3cnc(C(=O)O)nc3)ccc21.CCC(=O)N1CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.COC(=O)c1ncc(Br)cn1
InChIInChI=1S/C17H24BNO3.C16H15N3O3.C6H5BrN2O2/c1-6-15(20)19-10-9-12-11-13(7-8-14(12)19)18-21-16(2,3)17(4,5)22-18;1-2-14(20)19-6-5-11-7-10(3-4-13(11)19)12-8-17-15(16(21)22)18-9-12;1-11-6(10)5-8-2-4(7)3-9-5/h7-8,11H,6,9-10H2,1-5H3;3-4,7-9H,2,5-6H2,1H3,(H,21,22);2-3H,1H3
InChIKeyQSVODFUNVQPHOW-UHFFFAOYSA-N
MW815.53 g/mol
LogP5.45
Rot. Bonds6

About methyl 5-bromopyrimidine-2-carboxylate;5-(1-propanoyl-2,3-dihydroindol-5-yl)pyrimidine-2-carboxylic acid;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-1-one

methyl 5-bromopyrimidine-2-carboxylate;5-(1-propanoyl-2,3-dihydroindol-5-yl)pyrimidine-2-carboxylic acid;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-1-one (PubChem CID 167652180) has the molecular formula C39H44BBrN6O8 and a molecular weight of 815.53 g/mol. Its IUPAC name is methyl 5-bromopyrimidine-2-carboxylate;5-(1-propanoyl-2,3-dihydroindol-5-yl)pyrimidine-2-carboxylic acid;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-1-one.

Molecular Properties

Compound Namemethyl 5-bromopyrimidine-2-carboxylate;5-(1-propanoyl-2,3-dihydroindol-5-yl)pyrimidine-2-carboxylic acid;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-1-one
PubChem CID167652180
Molecular FormulaC39H44BBrN6O8
Molecular Weight815.53 g/mol
Exact Mass814.25
IUPAC Namemethyl 5-bromopyrimidine-2-carboxylate;5-(1-propanoyl-2,3-dihydroindol-5-yl)pyrimidine-2-carboxylic acid;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-1-one
SMILESCCC(=O)N1CCc2cc(-c3cnc(C(=O)O)nc3)ccc21.CCC(=O)N1CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.COC(=O)c1ncc(Br)cn1
InChIInChI=1S/C17H24BNO3.C16H15N3O3.C6H5BrN2O2/c1-6-15(20)19-10-9-12-11-13(7-8-14(12)19)18-21-16(2,3)17(4,5)22-18;1-2-14(20)19-6-5-11-7-10(3-4-13(11)19)12-8-17-15(16(21)22)18-9-12;1-11-6(10)5-8-2-4(7)3-9-5/h7-8,11H,6,9-10H2,1-5H3;3-4,7-9H,2,5-6H2,1H3,(H,21,22);2-3H,1H3
InChIKeyQSVODFUNVQPHOW-UHFFFAOYSA-N
XLogP5.45
TPSA174.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.53
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 5-bromopyrimidine-2-carboxylate;5-(1-propanoyl-2,3-dihydroindol-5-yl)pyrimidine-2-carboxylic acid;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-1-one with MolForge

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Related Compounds

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
ethane;methyl 2-methoxy-4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoate
CID 153360813
benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate
CID 67237120
[(2S)-1-oxo-3-phenyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamic acid
CID 69078857
1-(5-bromo-2-pyridinyl)-3-pyridin-3-ylpropan-1-one;1-(5-methyl-2,3-dihydroindol-1-yl)propan-1-one;1-[5-(1-propanoyl-2,3-dihydroindol-5-yl)-2-pyridinyl]-3-pyridin-3-ylpropan-1-one
CID 167579352
1-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole
CID 175038850
N-[(4-methoxyphenyl)methyl]-4-(1-propanoyl-2,3-dihydroindol-5-yl)benzamide
CID 53109826
methyl 2-amino-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
CID 11428145
CID 166555025
CID 166555025
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 66735439
N-propan-2-yl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]acetamide
CID 153329053
1,3-oxazol-5-ylmethanamine;3-(1,3-oxazol-5-yl)-1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]propan-1-one;4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid
CID 167607946

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromopyrimidine-2-carboxylate;5-(1-propanoyl-2,3-dihydroindol-5-yl)pyrimidine-2-carboxylic acid;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-1-one?
The IUPAC name of methyl 5-bromopyrimidine-2-carboxylate;5-(1-propanoyl-2,3-dihydroindol-5-yl)pyrimidine-2-carboxylic acid;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-1-one (CID 167652180) is methyl 5-bromopyrimidine-2-carboxylate;5-(1-propanoyl-2,3-dihydroindol-5-yl)pyrimidine-2-carboxylic acid;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-1-one.
What is the SMILES notation for methyl 5-bromopyrimidine-2-carboxylate;5-(1-propanoyl-2,3-dihydroindol-5-yl)pyrimidine-2-carboxylic acid;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-1-one?
The canonical SMILES for methyl 5-bromopyrimidine-2-carboxylate;5-(1-propanoyl-2,3-dihydroindol-5-yl)pyrimidine-2-carboxylic acid;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-1-one is CCC(=O)N1CCc2cc(-c3cnc(C(=O)O)nc3)ccc21.CCC(=O)N1CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.COC(=O)c1ncc(Br)cn1.
What is the InChIKey of methyl 5-bromopyrimidine-2-carboxylate;5-(1-propanoyl-2,3-dihydroindol-5-yl)pyrimidine-2-carboxylic acid;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-1-one?
The InChIKey is QSVODFUNVQPHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BNO3.C16H15N3O3.C6H5BrN2O2/c1-6-15(20)19-10-9-12-11-13(7-8-14(12)19)18-21-16(2,3)17(4,5)22-18;1-2-14(20)19-6-5-11-7-10(3-4-13(11)19)12-8-17-15(16(21)22)18-9-12;1-11-6(10)5-8-2-4(7)3-9-5/h7-8,11H,6,9-10H2,1-5H3;3-4,7-9H,2,5-6H2,1H3,(H,21,22);2-3H,1H3.
What are the key properties of methyl 5-bromopyrimidine-2-carboxylate;5-(1-propanoyl-2,3-dihydroindol-5-yl)pyrimidine-2-carboxylic acid;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-1-one?
methyl 5-bromopyrimidine-2-carboxylate;5-(1-propanoyl-2,3-dihydroindol-5-yl)pyrimidine-2-carboxylic acid;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-1-one has a molecular weight of 815.53 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromopyrimidine-2-carboxylate;5-(1-propanoyl-2,3-dihydroindol-5-yl)pyrimidine-2-carboxylic acid;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-1-one is sourced from PubChem (CID 167652180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).