5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid

C34H32BBrN6O4 — CID 158570743

IUPAC5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid
SMILESC=CC(=O)Nc1cccc(-c2cnc3[nH]cc(C)c3c2)c1.C=CC(=O)Nc1cccc(B(O)O)c1.Cc1c[nH]c2ncc(Br)cc12
InChIInChI=1S/C17H15N3O.C9H10BNO3.C8H7BrN2/c1-3-16(21)20-14-6-4-5-12(7-14)13-8-15-11(2)9-18-17(15)19-10-13;1-2-9(12)11-8-5-3-4-7(6-8)10(13)14;1-5-3-10-8-7(5)2-6(9)4-11-8/h3-10H,1H2,2H3,(H,18,19)(H,20,21);2-6,13-14H,1H2,(H,11,12);2-4H,1H3,(H,10,11)
InChIKeyHSAUZGDYGPIIDE-UHFFFAOYSA-N
MW679.38 g/mol
LogP5.79
Rot. Bonds6

About 5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid

5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid (PubChem CID 158570743) has the molecular formula C34H32BBrN6O4 and a molecular weight of 679.38 g/mol. Its IUPAC name is 5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid.

Molecular Properties

Compound Name5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid
PubChem CID158570743
Molecular FormulaC34H32BBrN6O4
Molecular Weight679.38 g/mol
Exact Mass678.18
IUPAC Name5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid
SMILESC=CC(=O)Nc1cccc(-c2cnc3[nH]cc(C)c3c2)c1.C=CC(=O)Nc1cccc(B(O)O)c1.Cc1c[nH]c2ncc(Br)cc12
InChIInChI=1S/C17H15N3O.C9H10BNO3.C8H7BrN2/c1-3-16(21)20-14-6-4-5-12(7-14)13-8-15-11(2)9-18-17(15)19-10-13;1-2-9(12)11-8-5-3-4-7(6-8)10(13)14;1-5-3-10-8-7(5)2-6(9)4-11-8/h3-10H,1H2,2H3,(H,18,19)(H,20,21);2-6,13-14H,1H2,(H,11,12);2-4H,1H3,(H,10,11)
InChIKeyHSAUZGDYGPIIDE-UHFFFAOYSA-N
XLogP5.79
TPSA156.02 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.38
LogP ≤ 55.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]acetamide
CID 11952607
1-(3-(4-(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-ethyl-1H-pyrazol-3-yl)phenyl)-3-phenylurea
CID 44587584
N-[3-amino-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]acetamide
CID 60154832
1-(3-methylphenyl)-3-[3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea
CID 76324828
(E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]prop-2-enamide
CID 155541608
N-[3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide
CID 162672772
N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide
CID 86301143
N-[3-[3-(1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 86301617
N-[3-[3-(6-methyl-1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 86301939
2-methyl-N-[3-(5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide
CID 89630055
(E)-4-(dimethylamino)-N-(3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl)but-2-enamide
CID 117652572
N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 122421260

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid?
The IUPAC name of 5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid (CID 158570743) is 5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid.
What is the SMILES notation for 5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid?
The canonical SMILES for 5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid is C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(C)c3c2)c1.C=CC(=O)Nc1cccc(B(O)O)c1.Cc1c[nH]c2ncc(Br)cc12.
What is the InChIKey of 5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid?
The InChIKey is HSAUZGDYGPIIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O.C9H10BNO3.C8H7BrN2/c1-3-16(21)20-14-6-4-5-12(7-14)13-8-15-11(2)9-18-17(15)19-10-13;1-2-9(12)11-8-5-3-4-7(6-8)10(13)14;1-5-3-10-8-7(5)2-6(9)4-11-8/h3-10H,1H2,2H3,(H,18,19)(H,20,21);2-6,13-14H,1H2,(H,11,12);2-4H,1H3,(H,10,11).
What are the key properties of 5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid?
5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid has a molecular weight of 679.38 g/mol, XLogP of 5.79, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid is sourced from PubChem (CID 158570743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).