5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane

C35H52BBrN4O2 — CID 158769044

IUPAC5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
SMILESBrc1cnc2[nH]ccc2c1.C.C.C.C1=C(c2cnc3[nH]ccc3c2)CCCC1.CC1(C)OB(C2=CCCCC2)OC1(C)C
InChIInChI=1S/C13H14N2.C12H21BO2.C7H5BrN2.3CH4/c1-2-4-10(5-3-1)12-8-11-6-7-14-13(11)15-9-12;1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10;8-6-3-5-1-2-9-7(5)10-4-6;;;/h4,6-9H,1-3,5H2,(H,14,15);8H,5-7,9H2,1-4H3;1-4H,(H,9,10);3*1H4
InChIKeyIPQDCWACZFOCEP-UHFFFAOYSA-N
MW651.54 g/mol
LogP10.87
Rot. Bonds2

About 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane

5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane (PubChem CID 158769044) has the molecular formula C35H52BBrN4O2 and a molecular weight of 651.54 g/mol. Its IUPAC name is 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane.

Molecular Properties

Compound Name5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
PubChem CID158769044
Molecular FormulaC35H52BBrN4O2
Molecular Weight651.54 g/mol
Exact Mass650.34
IUPAC Name5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
SMILESBrc1cnc2[nH]ccc2c1.C.C.C.C1=C(c2cnc3[nH]ccc3c2)CCCC1.CC1(C)OB(C2=CCCCC2)OC1(C)C
InChIInChI=1S/C13H14N2.C12H21BO2.C7H5BrN2.3CH4/c1-2-4-10(5-3-1)12-8-11-6-7-14-13(11)15-9-12;1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10;8-6-3-5-1-2-9-7(5)10-4-6;;;/h4,6-9H,1-3,5H2,(H,14,15);8H,5-7,9H2,1-4H3;1-4H,(H,9,10);3*1H4
InChIKeyIPQDCWACZFOCEP-UHFFFAOYSA-N
XLogP10.87
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.54
LogP ≤ 510.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo(2,3-b)pyridine
CID 24208789
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo(2,3-b)pyridine
CID 49758871
5-Bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
CID 45361779
3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
CID 49758872
5-bromo-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine
CID 91620620
N-[(3-bromo-4-pyridinyl)methyl]-6-fluoro-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyridin-2-amine
CID 44538741
3-[[6-[2-(5-bromo-2-pyridinyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine
CID 58259228
3-[[6-[2-(3-bromo-4-pyridinyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine
CID 58259320
5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-6-fluoro-pyridin-2-ylamine
CID 58259494
N-[(5-bromo-2-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
CID 67200782
N-[(3-bromo-4-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
CID 67201828
5-(2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-1H-pyrrolo[2,3-b]pyridine
CID 90312900

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?
The IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane (CID 158769044) is 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane.
What is the SMILES notation for 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?
The canonical SMILES for 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane is Brc1cnc2[nH]ccc2c1.C.C.C.C1=C(c2cnc3[nH]ccc3c2)CCCC1.CC1(C)OB(C2=CCCCC2)OC1(C)C.
What is the InChIKey of 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?
The InChIKey is IPQDCWACZFOCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2.C12H21BO2.C7H5BrN2.3CH4/c1-2-4-10(5-3-1)12-8-11-6-7-14-13(11)15-9-12;1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10;8-6-3-5-1-2-9-7(5)10-4-6;;;/h4,6-9H,1-3,5H2,(H,14,15);8H,5-7,9H2,1-4H3;1-4H,(H,9,10);3*1H4.
What are the key properties of 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?
5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane has a molecular weight of 651.54 g/mol, XLogP of 10.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane is sourced from PubChem (CID 158769044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).