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

C32H26BBrCl2N6O4 — CID 157297116

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

5-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid (PubChem CID 157297116) has the molecular formula C32H26BBrCl2N6O4 and a molecular weight of 720.22 g/mol. Its IUPAC name is 5-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid.

Molecular Properties

• Compound Name: 5-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid
• PubChem CID: 157297116
• Molecular Formula: C32H26BBrCl2N6O4
• Molecular Weight: 720.22 g/mol
• Exact Mass: 718.07
• IUPAC Name: 5-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid
• SMILES: C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(Cl)c3c2)c1.C=CC(=O)Nc1cccc(B(O)O)c1.Clc1c[nH]c2ncc(Br)cc12
• InChI: InChI=1S/C16H12ClN3O.C9H10BNO3.C7H4BrClN2/c1-2-15(21)20-12-5-3-4-10(6-12)11-7-13-14(17)9-19-16(13)18-8-11;1-2-9(12)11-8-5-3-4-7(6-8)10(13)14;8-4-1-5-6(9)3-11-7(5)10-2-4/h2-9H,1H2,(H,18,19)(H,20,21);2-6,13-14H,1H2,(H,11,12);1-3H,(H,10,11)
• InChIKey: BBLXCMPECBUIKQ-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 156.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	720.22
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine;N-[3-(3-chloro-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-chloro-1H-pyrrolo[2,3-b]pyridine;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid (CID 157297116) is 5-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine;N-[3-(3-chloro-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-chloro-1H-pyrrolo[2,3-b]pyridine;N-[3-(3-chloro-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-chloro-1H-pyrrolo[2,3-b]pyridine;N-[3-(3-chloro-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(Cl)c3c2)c1.C=CC(=O)Nc1cccc(B(O)O)c1.Clc1c[nH]c2ncc(Br)cc12.

What is the InChIKey of 5-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid?

The InChIKey is BBLXCMPECBUIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O.C9H10BNO3.C7H4BrClN2/c1-2-15(21)20-12-5-3-4-10(6-12)11-7-13-14(17)9-19-16(13)18-8-11;1-2-9(12)11-8-5-3-4-7(6-8)10(13)14;8-4-1-5-6(9)3-11-7(5)10-2-4/h2-9H,1H2,(H,18,19)(H,20,21);2-6,13-14H,1H2,(H,11,12);1-3H,(H,10,11).

What are the key properties of 5-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid?

5-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid has a molecular weight of 720.22 g/mol, XLogP of 6.48, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid is sourced from PubChem (CID 157297116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).