5-bromo-1H-pyrrolo[2,3-b]pyridine;methane;(2-phenoxyphenyl)boronic acid;5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine

C41H42BBrN4O4 — CID 159081612

IUPAC5-bromo-1H-pyrrolo[2,3-b]pyridine;methane;(2-phenoxyphenyl)boronic acid;5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESBrc1cnc2[nH]ccc2c1.C.C.C.OB(O)c1ccccc1Oc1ccccc1.c1ccc(Oc2ccccc2-c2cnc3[nH]ccc3c2)cc1
InChIInChI=1S/C19H14N2O.C12H11BO3.C7H5BrN2.3CH4/c1-2-6-16(7-3-1)22-18-9-5-4-8-17(18)15-12-14-10-11-20-19(14)21-13-15;14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10;8-6-3-5-1-2-9-7(5)10-4-6;;;/h1-13H,(H,20,21);1-9,14-15H;1-4H,(H,9,10);3*1H4
InChIKeyKAXVTEPTGIEOLX-UHFFFAOYSA-N
MW745.53 g/mol
LogP10.41
Rot. Bonds6

About 5-bromo-1H-pyrrolo[2,3-b]pyridine;methane;(2-phenoxyphenyl)boronic acid;5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine

5-bromo-1H-pyrrolo[2,3-b]pyridine;methane;(2-phenoxyphenyl)boronic acid;5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 159081612) has the molecular formula C41H42BBrN4O4 and a molecular weight of 745.53 g/mol. Its IUPAC name is 5-bromo-1H-pyrrolo[2,3-b]pyridine;methane;(2-phenoxyphenyl)boronic acid;5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-bromo-1H-pyrrolo[2,3-b]pyridine;methane;(2-phenoxyphenyl)boronic acid;5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID159081612
Molecular FormulaC41H42BBrN4O4
Molecular Weight745.53 g/mol
Exact Mass744.25
IUPAC Name5-bromo-1H-pyrrolo[2,3-b]pyridine;methane;(2-phenoxyphenyl)boronic acid;5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESBrc1cnc2[nH]ccc2c1.C.C.C.OB(O)c1ccccc1Oc1ccccc1.c1ccc(Oc2ccccc2-c2cnc3[nH]ccc3c2)cc1
InChIInChI=1S/C19H14N2O.C12H11BO3.C7H5BrN2.3CH4/c1-2-6-16(7-3-1)22-18-9-5-4-8-17(18)15-12-14-10-11-20-19(14)21-13-15;14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10;8-6-3-5-1-2-9-7(5)10-4-6;;;/h1-13H,(H,20,21);1-9,14-15H;1-4H,(H,9,10);3*1H4
InChIKeyKAXVTEPTGIEOLX-UHFFFAOYSA-N
XLogP10.41
TPSA116.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.53
LogP ≤ 510.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N2-(2-(1H-Pyrrolo[2,3-b]pyridin-3-yl)ethyl)-N4-butyl-N6-(2-methoxyphenethyl)-N4-methyl-1,3,5-triazine-2,4,6-triamine
CID 24767906
5-(2-Phenoxy-phenyl)-1h-pyrrolo[2,3-b]pyridine
CID 57830159
4-[2-(4-bromo-2-fluorophenoxy)phenyl]-6-methyl-1H-pyrrolo[2,3-b]pyridine
CID 151412297
5-(2-phenoxyphenyl)-3-(1H-pyrrol-3-yl)-1H-pyrrolo[2,3-b]pyridine
CID 10247379
4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-amine
CID 25061056
N-[2-(5-bromo-2-methoxyphenyl)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 44634415
2-Methyl-5-(2-phenoxy-phenyl)-3-phenyl-1H-pyrrolo[2,3-b]pyridine
CID 53630246
5-((1H-pyrrolo[2,3-b]pyridin-3-yl)methyl)-N-(2-ethoxybenzyl)pyridin-2-amine
CID 57619168
N-[(2-propoxyphenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine
CID 57619294
N-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine
CID 57619307
N-[(2-Methoxyphenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinamine
CID 57619394
3-[(2-ethoxyphenyl)methyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine
CID 58086120

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine;methane;(2-phenoxyphenyl)boronic acid;5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine;methane;(2-phenoxyphenyl)boronic acid;5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine (CID 159081612) is 5-bromo-1H-pyrrolo[2,3-b]pyridine;methane;(2-phenoxyphenyl)boronic acid;5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-bromo-1H-pyrrolo[2,3-b]pyridine;methane;(2-phenoxyphenyl)boronic acid;5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-bromo-1H-pyrrolo[2,3-b]pyridine;methane;(2-phenoxyphenyl)boronic acid;5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine is Brc1cnc2[nH]ccc2c1.C.C.C.OB(O)c1ccccc1Oc1ccccc1.c1ccc(Oc2ccccc2-c2cnc3[nH]ccc3c2)cc1.
What is the InChIKey of 5-bromo-1H-pyrrolo[2,3-b]pyridine;methane;(2-phenoxyphenyl)boronic acid;5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is KAXVTEPTGIEOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O.C12H11BO3.C7H5BrN2.3CH4/c1-2-6-16(7-3-1)22-18-9-5-4-8-17(18)15-12-14-10-11-20-19(14)21-13-15;14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10;8-6-3-5-1-2-9-7(5)10-4-6;;;/h1-13H,(H,20,21);1-9,14-15H;1-4H,(H,9,10);3*1H4.
What are the key properties of 5-bromo-1H-pyrrolo[2,3-b]pyridine;methane;(2-phenoxyphenyl)boronic acid;5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine?
5-bromo-1H-pyrrolo[2,3-b]pyridine;methane;(2-phenoxyphenyl)boronic acid;5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 745.53 g/mol, XLogP of 10.41, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-pyrrolo[2,3-b]pyridine;methane;(2-phenoxyphenyl)boronic acid;5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 159081612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).