5-bromo-1H-pyrrolo[2,3-b]pyridine;4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohex-3-en-1-yl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine

C40H54BBrN6O4 — CID 159349325

IUPAC5-bromo-1H-pyrrolo[2,3-b]pyridine;4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohex-3-en-1-yl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine
SMILESBrc1cnc2[nH]ccc2c1.C1=C(c2cnc3[nH]ccc3c2)CCC(N2CCOCC2)C1.CC1(C)OB(C2=CCC(N3CCOCC3)CC2)OC1(C)C
InChIInChI=1S/C17H21N3O.C16H28BNO3.C7H5BrN2/c1-3-16(20-7-9-21-10-8-20)4-2-13(1)15-11-14-5-6-18-17(14)19-12-15;1-15(2)16(3,4)21-17(20-15)13-5-7-14(8-6-13)18-9-11-19-12-10-18;8-6-3-5-1-2-9-7(5)10-4-6/h1,5-6,11-12,16H,2-4,7-10H2,(H,18,19);5,14H,6-12H2,1-4H3;1-4H,(H,9,10)
InChIKeyLHCYRLNNAIZGDT-UHFFFAOYSA-N
MW773.63 g/mol
LogP7.59
Rot. Bonds4

About 5-bromo-1H-pyrrolo[2,3-b]pyridine;4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohex-3-en-1-yl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine

5-bromo-1H-pyrrolo[2,3-b]pyridine;4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohex-3-en-1-yl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine (PubChem CID 159349325) has the molecular formula C40H54BBrN6O4 and a molecular weight of 773.63 g/mol. Its IUPAC name is 5-bromo-1H-pyrrolo[2,3-b]pyridine;4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohex-3-en-1-yl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine.

Molecular Properties

Compound Name5-bromo-1H-pyrrolo[2,3-b]pyridine;4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohex-3-en-1-yl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine
PubChem CID159349325
Molecular FormulaC40H54BBrN6O4
Molecular Weight773.63 g/mol
Exact Mass772.35
IUPAC Name5-bromo-1H-pyrrolo[2,3-b]pyridine;4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohex-3-en-1-yl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine
SMILESBrc1cnc2[nH]ccc2c1.C1=C(c2cnc3[nH]ccc3c2)CCC(N2CCOCC2)C1.CC1(C)OB(C2=CCC(N3CCOCC3)CC2)OC1(C)C
InChIInChI=1S/C17H21N3O.C16H28BNO3.C7H5BrN2/c1-3-16(20-7-9-21-10-8-20)4-2-13(1)15-11-14-5-6-18-17(14)19-12-15;1-15(2)16(3,4)21-17(20-15)13-5-7-14(8-6-13)18-9-11-19-12-10-18;8-6-3-5-1-2-9-7(5)10-4-6/h1,5-6,11-12,16H,2-4,7-10H2,(H,18,19);5,14H,6-12H2,1-4H3;1-4H,(H,9,10)
InChIKeyLHCYRLNNAIZGDT-UHFFFAOYSA-N
XLogP7.59
TPSA100.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.63
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-bromo-1H-pyrrolo[2,3-b]pyridine;4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohex-3-en-1-yl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine with MolForge

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Related Compounds

6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]pyridin-2-amine
CID 67201913
6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]pyridin-2-amine
CID 89961851
N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine
CID 57619229
N-[(5-morpholin-4-yl-2H-pyrrol-2-yl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine
CID 71096511
4-[5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]morpholine
CID 156782709
6-bromo-2-methyl-1H-imidazo[4,5-b]pyridine;4-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)pyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 157055638
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
CID 157096250
5-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine;methane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157099714
5-bromo-2-(3-methoxyprop-1-ynyl)pyridine;2,5-dibromopyridine;5-[6-(3-methoxypropyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine;3-methoxyprop-1-yne;5-[6-(3-methoxyprop-1-ynyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
CID 157140038
bis(5-bromo-3-(cyclohexen-1-yl)-1-methylpyrrolo[2,3-b]pyridine);5-bromo-3-iodo-1-methylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 157160071
4-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate
CID 157292390
3-bromo-1-propan-2-ylpyrrolo[2,3-b]pyridine;3-bromo-1H-pyrrolo[2,3-b]pyridine;2-iodopropane;1-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine
CID 157296815

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine;4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohex-3-en-1-yl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine?
The IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine;4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohex-3-en-1-yl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine (CID 159349325) is 5-bromo-1H-pyrrolo[2,3-b]pyridine;4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohex-3-en-1-yl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine.
What is the SMILES notation for 5-bromo-1H-pyrrolo[2,3-b]pyridine;4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohex-3-en-1-yl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine?
The canonical SMILES for 5-bromo-1H-pyrrolo[2,3-b]pyridine;4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohex-3-en-1-yl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine is Brc1cnc2[nH]ccc2c1.C1=C(c2cnc3[nH]ccc3c2)CCC(N2CCOCC2)C1.CC1(C)OB(C2=CCC(N3CCOCC3)CC2)OC1(C)C.
What is the InChIKey of 5-bromo-1H-pyrrolo[2,3-b]pyridine;4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohex-3-en-1-yl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine?
The InChIKey is LHCYRLNNAIZGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O.C16H28BNO3.C7H5BrN2/c1-3-16(20-7-9-21-10-8-20)4-2-13(1)15-11-14-5-6-18-17(14)19-12-15;1-15(2)16(3,4)21-17(20-15)13-5-7-14(8-6-13)18-9-11-19-12-10-18;8-6-3-5-1-2-9-7(5)10-4-6/h1,5-6,11-12,16H,2-4,7-10H2,(H,18,19);5,14H,6-12H2,1-4H3;1-4H,(H,9,10).
What are the key properties of 5-bromo-1H-pyrrolo[2,3-b]pyridine;4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohex-3-en-1-yl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine?
5-bromo-1H-pyrrolo[2,3-b]pyridine;4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohex-3-en-1-yl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine has a molecular weight of 773.63 g/mol, XLogP of 7.59, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-pyrrolo[2,3-b]pyridine;4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohex-3-en-1-yl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine is sourced from PubChem (CID 159349325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).