(3-amino-4-chlorophenyl)boronic acid;5-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid

C49H43BBrCl6N9O5 — CID 160531771

About (3-amino-4-chlorophenyl)boronic acid;5-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid

(3-amino-4-chlorophenyl)boronic acid;5-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid (PubChem CID 160531771) has the molecular formula C49H43BBrCl6N9O5 and a molecular weight of 1141.37 g/mol. Its IUPAC name is (3-amino-4-chlorophenyl)boronic acid;5-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid.

Molecular Properties

• Compound Name: (3-amino-4-chlorophenyl)boronic acid;5-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid
• PubChem CID: 160531771
• Molecular Formula: C49H43BBrCl6N9O5
• Molecular Weight: 1141.37 g/mol
• Exact Mass: 1137.08
• IUPAC Name: (3-amino-4-chlorophenyl)boronic acid;5-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid
• SMILES: CC/C=C/C(=O)Nc1cc(-c2cnc3[nH]cc(Cl)c3c2)ccc1Cl.CC/C=C/C(=O)O.Clc1c[nH]c2ncc(Br)cc12.Nc1cc(-c2cnc3[nH]cc(Cl)c3c2)ccc1Cl.Nc1cc(B(O)O)ccc1Cl
• InChI: InChI=1S/C18H15Cl2N3O.C13H9Cl2N3.C7H4BrClN2.C6H7BClNO2.C5H8O2/c1-2-3-4-17(24)23-16-8-11(5-6-14(16)19)12-7-13-15(20)10-22-18(13)21-9-12;14-10-2-1-7(4-12(10)16)8-3-9-11(15)6-18-13(9)17-5-8;8-4-1-5-6(9)3-11-7(5)10-2-4;8-5-2-1-4(7(10)11)3-6(5)9;1-2-3-4-5(6)7/h3-10H,2H2,1H3,(H,21,22)(H,23,24);1-6H,16H2,(H,17,18);1-3H,(H,10,11);1-3,10-11H,9H2;3-4H,2H2,1H3,(H,6,7)/b4-3+;;;;4-3+
• InChIKey: QVQHOLVGKHHHQO-GEHJIJPPSA-N
• XLogP: 13.18
• TPSA: 244.94 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.37
LogP ≤ 5	13.18
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-chlorophenyl)boronic acid;5-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid?

The IUPAC name of (3-amino-4-chlorophenyl)boronic acid;5-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid (CID 160531771) is (3-amino-4-chlorophenyl)boronic acid;5-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid.

What is the SMILES notation for (3-amino-4-chlorophenyl)boronic acid;5-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid?

The canonical SMILES for (3-amino-4-chlorophenyl)boronic acid;5-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid is CC/C=C/C(=O)Nc1cc(-c2cnc3[nH]cc(Cl)c3c2)ccc1Cl.CC/C=C/C(=O)O.Clc1c[nH]c2ncc(Br)cc12.Nc1cc(-c2cnc3[nH]cc(Cl)c3c2)ccc1Cl.Nc1cc(B(O)O)ccc1Cl.

What is the InChIKey of (3-amino-4-chlorophenyl)boronic acid;5-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid?

The InChIKey is QVQHOLVGKHHHQO-GEHJIJPPSA-N. The full InChI is InChI=1S/C18H15Cl2N3O.C13H9Cl2N3.C7H4BrClN2.C6H7BClNO2.C5H8O2/c1-2-3-4-17(24)23-16-8-11(5-6-14(16)19)12-7-13-15(20)10-22-18(13)21-9-12;14-10-2-1-7(4-12(10)16)8-3-9-11(15)6-18-13(9)17-5-8;8-4-1-5-6(9)3-11-7(5)10-2-4;8-5-2-1-4(7(10)11)3-6(5)9;1-2-3-4-5(6)7/h3-10H,2H2,1H3,(H,21,22)(H,23,24);1-6H,16H2,(H,17,18);1-3H,(H,10,11);1-3,10-11H,9H2;3-4H,2H2,1H3,(H,6,7)/b4-3+;;;;4-3+.

What are the key properties of (3-amino-4-chlorophenyl)boronic acid;5-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid?

(3-amino-4-chlorophenyl)boronic acid;5-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid has a molecular weight of 1141.37 g/mol, XLogP of 13.18, 8 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3-amino-4-chlorophenyl)boronic acid;5-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid is sourced from PubChem (CID 160531771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).