5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide

C40H42BBrN6O4 — CID 160956793

IUPAC5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1-c1cnc2[nH]cc(C)c2c1.C=CC(=O)Nc1ccccc1B1OC(C)(C)C(C)(C)O1.Cc1c[nH]c2ncc(Br)cc12
InChIInChI=1S/C17H15N3O.C15H20BNO3.C8H7BrN2/c1-3-16(21)20-15-7-5-4-6-13(15)12-8-14-11(2)9-18-17(14)19-10-12;1-6-13(18)17-12-10-8-7-9-11(12)16-19-14(2,3)15(4,5)20-16;1-5-3-10-8-7(5)2-6(9)4-11-8/h3-10H,1H2,2H3,(H,18,19)(H,20,21);6-10H,1H2,2-5H3,(H,17,18);2-4H,1H3,(H,10,11)
InChIKeySWMLXDHDXUXZRY-UHFFFAOYSA-N
MW761.53 g/mol
LogP8.41
Rot. Bonds6

About 5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide

5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide (PubChem CID 160956793) has the molecular formula C40H42BBrN6O4 and a molecular weight of 761.53 g/mol. Its IUPAC name is 5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide
PubChem CID160956793
Molecular FormulaC40H42BBrN6O4
Molecular Weight761.53 g/mol
Exact Mass760.25
IUPAC Name5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1-c1cnc2[nH]cc(C)c2c1.C=CC(=O)Nc1ccccc1B1OC(C)(C)C(C)(C)O1.Cc1c[nH]c2ncc(Br)cc12
InChIInChI=1S/C17H15N3O.C15H20BNO3.C8H7BrN2/c1-3-16(21)20-15-7-5-4-6-13(15)12-8-14-11(2)9-18-17(14)19-10-12;1-6-13(18)17-12-10-8-7-9-11(12)16-19-14(2,3)15(4,5)20-16;1-5-3-10-8-7(5)2-6(9)4-11-8/h3-10H,1H2,2H3,(H,18,19)(H,20,21);6-10H,1H2,2-5H3,(H,17,18);2-4H,1H3,(H,10,11)
InChIKeySWMLXDHDXUXZRY-UHFFFAOYSA-N
XLogP8.41
TPSA134.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.53
LogP ≤ 58.41
H-Bond Donors ≤ 54
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-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 122421329
(E)-4-(dimethylamino)-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide
CID 122421375
1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;bis(1-(5-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea);2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 158764071
N-[3-[3-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 122421275
N-[3-[3-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 122421293
N-[3-[3-(6-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 122421476
N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 122421482
N-[3-[3-[2-(benzylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 122421695
(E)-4-(methylamino)-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide
CID 122421767
N-[3-[3-[2-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 122421899
tert-butyl 3-bromo-4-[3-ethyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-indol-2-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-carboxylate
CID 142593920
tert-butyl 4-[2-(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-ethyl-1H-indol-5-yl]piperidine-1-carboxylate
CID 142594294

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide?
The IUPAC name of 5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide (CID 160956793) is 5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide.
What is the SMILES notation for 5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide?
The canonical SMILES for 5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1-c1cnc2[nH]cc(C)c2c1.C=CC(=O)Nc1ccccc1B1OC(C)(C)C(C)(C)O1.Cc1c[nH]c2ncc(Br)cc12.
What is the InChIKey of 5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide?
The InChIKey is SWMLXDHDXUXZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O.C15H20BNO3.C8H7BrN2/c1-3-16(21)20-15-7-5-4-6-13(15)12-8-14-11(2)9-18-17(14)19-10-12;1-6-13(18)17-12-10-8-7-9-11(12)16-19-14(2,3)15(4,5)20-16;1-5-3-10-8-7(5)2-6(9)4-11-8/h3-10H,1H2,2H3,(H,18,19)(H,20,21);6-10H,1H2,2-5H3,(H,17,18);2-4H,1H3,(H,10,11).
What are the key properties of 5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide?
5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide has a molecular weight of 761.53 g/mol, XLogP of 8.41, 6 rotatable bonds, 4 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-[2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 160956793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).