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

C73H56BBrCl8N12O10S2 — CID 158010047

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

(3-amino-4-chlorophenyl)boronic acid;5-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-chloro-5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;2-oxobut-3-enoic acid (PubChem CID 158010047) has the molecular formula C73H56BBrCl8N12O10S2 and a molecular weight of 1699.80 g/mol. Its IUPAC name is (3-amino-4-chlorophenyl)boronic acid;5-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-chloro-5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;2-oxobut-3-enoic acid.

Molecular Properties

• Compound Name: (3-amino-4-chlorophenyl)boronic acid;5-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-chloro-5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;2-oxobut-3-enoic acid
• PubChem CID: 158010047
• Molecular Formula: C73H56BBrCl8N12O10S2
• Molecular Weight: 1699.80 g/mol
• Exact Mass: 1694.05
• IUPAC Name: (3-amino-4-chlorophenyl)boronic acid;5-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-chloro-5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;2-oxobut-3-enoic acid
• SMILES: C=CC(=O)C(=O)O.C=CC(=O)Nc1cc(-c2cnc3[nH]cc(Cl)c3c2)ccc1Cl.Cc1ccc(S(=O)(=O)n2cc(Cl)c3cc(-c4ccc(Cl)c(N)c4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(Cl)c3cc(Br)cnc32)cc1.Nc1cc(-c2cnc3[nH]cc(Cl)c3c2)ccc1Cl.Nc1cc(B(O)O)ccc1Cl
• InChI: InChI=1S/C20H15Cl2N3O2S.C16H11Cl2N3O.C14H10BrClN2O2S.C13H9Cl2N3.C6H7BClNO2.C4H4O3/c1-12-2-5-15(6-3-12)28(26,27)25-11-18(22)16-8-14(10-24-20(16)25)13-4-7-17(21)19(23)9-13;1-2-15(22)21-14-6-9(3-4-12(14)17)10-5-11-13(18)8-20-16(11)19-7-10;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;14-10-2-1-7(4-12(10)16)8-3-9-11(15)6-18-13(9)17-5-8;8-5-2-1-4(7(10)11)3-6(5)9;1-2-3(5)4(6)7/h2-11H,23H2,1H3;2-8H,1H2,(H,19,20)(H,21,22);2-8H,1H3;1-6H,16H2,(H,17,18);1-3,10-11H,9H2;2H,1H2,(H,6,7)
• InChIKey: FETRROUEMVRZGT-UHFFFAOYSA-N
• XLogP: 17.34
• TPSA: 363.27 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1699.80
LogP ≤ 5	17.34
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-chloro-5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;2-oxobut-3-enoic acid?

The IUPAC name of (3-amino-4-chlorophenyl)boronic acid;5-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-chloro-5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;2-oxobut-3-enoic acid (CID 158010047) is (3-amino-4-chlorophenyl)boronic acid;5-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-chloro-5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;2-oxobut-3-enoic acid.

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

The canonical SMILES for (3-amino-4-chlorophenyl)boronic acid;5-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-chloro-5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;2-oxobut-3-enoic acid is C=CC(=O)C(=O)O.C=CC(=O)Nc1cc(-c2cnc3[nH]cc(Cl)c3c2)ccc1Cl.Cc1ccc(S(=O)(=O)n2cc(Cl)c3cc(-c4ccc(Cl)c(N)c4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(Cl)c3cc(Br)cnc32)cc1.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-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-chloro-5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;2-oxobut-3-enoic acid?

The InChIKey is FETRROUEMVRZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N3O2S.C16H11Cl2N3O.C14H10BrClN2O2S.C13H9Cl2N3.C6H7BClNO2.C4H4O3/c1-12-2-5-15(6-3-12)28(26,27)25-11-18(22)16-8-14(10-24-20(16)25)13-4-7-17(21)19(23)9-13;1-2-15(22)21-14-6-9(3-4-12(14)17)10-5-11-13(18)8-20-16(11)19-7-10;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;14-10-2-1-7(4-12(10)16)8-3-9-11(15)6-18-13(9)17-5-8;8-5-2-1-4(7(10)11)3-6(5)9;1-2-3(5)4(6)7/h2-11H,23H2,1H3;2-8H,1H2,(H,19,20)(H,21,22);2-8H,1H3;1-6H,16H2,(H,17,18);1-3,10-11H,9H2;2H,1H2,(H,6,7).

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

(3-amino-4-chlorophenyl)boronic acid;5-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-chloro-5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;2-oxobut-3-enoic acid has a molecular weight of 1699.80 g/mol, XLogP of 17.34, 12 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3-amino-4-chlorophenyl)boronic acid;5-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-chloro-5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;2-oxobut-3-enoic acid is sourced from PubChem (CID 158010047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).