(3-aminophenyl)boronic acid;5-bromo-3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-fluoro-3-methylphenyl)boronic acid;3-[3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(2-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-[3-[3-(2-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride;hydrochloride

C121H102B2Br2Cl2F5IN14O12S3 — CID 160724256

About (3-aminophenyl)boronic acid;5-bromo-3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-fluoro-3-methylphenyl)boronic acid;3-[3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(2-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-[3-[3-(2-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride;hydrochloride

(3-aminophenyl)boronic acid;5-bromo-3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-fluoro-3-methylphenyl)boronic acid;3-[3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(2-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-[3-[3-(2-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride;hydrochloride (PubChem CID 160724256) has the molecular formula C121H102B2Br2Cl2F5IN14O12S3 and a molecular weight of 2514.67 g/mol. Its IUPAC name is (3-aminophenyl)boronic acid;5-bromo-3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-fluoro-3-methylphenyl)boronic acid;3-[3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(2-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-[3-[3-(2-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride;hydrochloride.

Molecular Properties

• Compound Name: (3-aminophenyl)boronic acid;5-bromo-3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-fluoro-3-methylphenyl)boronic acid;3-[3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(2-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-[3-[3-(2-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride;hydrochloride
• PubChem CID: 160724256
• Molecular Formula: C121H102B2Br2Cl2F5IN14O12S3
• Molecular Weight: 2514.67 g/mol
• Exact Mass: 2510.39
• IUPAC Name: (3-aminophenyl)boronic acid;5-bromo-3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-fluoro-3-methylphenyl)boronic acid;3-[3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(2-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-[3-[3-(2-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride;hydrochloride
• SMILES: C=CC(=O)Cl.C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cccc(C)c4F)c3c2)c1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc(C)c3F)c3cc(-c4cccc(N)c4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc(C)c3F)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.Cc1cccc(-c2c[nH]c3ncc(-c4cccc(N)c4)cc23)c1F.Cc1cccc(B(O)O)c1F.Cl.Nc1cccc(B(O)O)c1
• InChI: InChI=1S/C27H22FN3O2S.C23H18FN3O.C21H16BrFN2O2S.C20H16FN3.C14H10BrIN2O2S.C7H8BFO2.C6H8BNO2.C3H3ClO.ClH/c1-17-9-11-22(12-10-17)34(32,33)31-16-25(23-8-3-5-18(2)26(23)28)24-14-20(15-30-27(24)31)19-6-4-7-21(29)13-19;1-3-21(28)27-17-8-5-7-15(10-17)16-11-19-20(13-26-23(19)25-12-16)18-9-4-6-14(2)22(18)24;1-13-6-8-16(9-7-13)28(26,27)25-12-19(17-5-3-4-14(2)20(17)23)18-10-15(22)11-24-21(18)25;1-12-4-2-7-16(19(12)21)18-11-24-20-17(18)9-14(10-23-20)13-5-3-6-15(22)8-13;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;1-5-3-2-4-6(7(5)9)8(10)11;8-6-3-1-2-5(4-6)7(9)10;1-2-3(4)5;/h3-16H,29H2,1-2H3;3-13H,1H2,2H3,(H,25,26)(H,27,28);3-12H,1-2H3;2-11H,22H2,1H3,(H,23,24);2-8H,1H3;2-4,10-11H,1H3;1-4,9-10H,8H2;2H,1H2;1H
• InChIKey: BQIVLHDLEJJHML-UHFFFAOYSA-N
• XLogP: 25.87
• TPSA: 418.39 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2514.67
LogP ≤ 5	25.87
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)boronic acid;5-bromo-3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-fluoro-3-methylphenyl)boronic acid;3-[3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(2-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-[3-[3-(2-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride;hydrochloride?

The IUPAC name of (3-aminophenyl)boronic acid;5-bromo-3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-fluoro-3-methylphenyl)boronic acid;3-[3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(2-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-[3-[3-(2-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride;hydrochloride (CID 160724256) is (3-aminophenyl)boronic acid;5-bromo-3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-fluoro-3-methylphenyl)boronic acid;3-[3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(2-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-[3-[3-(2-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride;hydrochloride.

What is the SMILES notation for (3-aminophenyl)boronic acid;5-bromo-3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-fluoro-3-methylphenyl)boronic acid;3-[3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(2-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-[3-[3-(2-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride;hydrochloride?

The canonical SMILES for (3-aminophenyl)boronic acid;5-bromo-3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-fluoro-3-methylphenyl)boronic acid;3-[3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(2-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-[3-[3-(2-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride;hydrochloride is C=CC(=O)Cl.C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cccc(C)c4F)c3c2)c1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc(C)c3F)c3cc(-c4cccc(N)c4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc(C)c3F)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.Cc1cccc(-c2c[nH]c3ncc(-c4cccc(N)c4)cc23)c1F.Cc1cccc(B(O)O)c1F.Cl.Nc1cccc(B(O)O)c1.

What is the InChIKey of (3-aminophenyl)boronic acid;5-bromo-3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-fluoro-3-methylphenyl)boronic acid;3-[3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(2-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-[3-[3-(2-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride;hydrochloride?

The InChIKey is BQIVLHDLEJJHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O2S.C23H18FN3O.C21H16BrFN2O2S.C20H16FN3.C14H10BrIN2O2S.C7H8BFO2.C6H8BNO2.C3H3ClO.ClH/c1-17-9-11-22(12-10-17)34(32,33)31-16-25(23-8-3-5-18(2)26(23)28)24-14-20(15-30-27(24)31)19-6-4-7-21(29)13-19;1-3-21(28)27-17-8-5-7-15(10-17)16-11-19-20(13-26-23(19)25-12-16)18-9-4-6-14(2)22(18)24;1-13-6-8-16(9-7-13)28(26,27)25-12-19(17-5-3-4-14(2)20(17)23)18-10-15(22)11-24-21(18)25;1-12-4-2-7-16(19(12)21)18-11-24-20-17(18)9-14(10-23-20)13-5-3-6-15(22)8-13;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;1-5-3-2-4-6(7(5)9)8(10)11;8-6-3-1-2-5(4-6)7(9)10;1-2-3(4)5;/h3-16H,29H2,1-2H3;3-13H,1H2,2H3,(H,25,26)(H,27,28);3-12H,1-2H3;2-11H,22H2,1H3,(H,23,24);2-8H,1H3;2-4,10-11H,1H3;1-4,9-10H,8H2;2H,1H2;1H.

What are the key properties of (3-aminophenyl)boronic acid;5-bromo-3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-fluoro-3-methylphenyl)boronic acid;3-[3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(2-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-[3-[3-(2-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride;hydrochloride?

(3-aminophenyl)boronic acid;5-bromo-3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-fluoro-3-methylphenyl)boronic acid;3-[3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(2-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-[3-[3-(2-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride;hydrochloride has a molecular weight of 2514.67 g/mol, XLogP of 25.87, 18 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3-aminophenyl)boronic acid;5-bromo-3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-fluoro-3-methylphenyl)boronic acid;3-[3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(2-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-[3-[3-(2-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride;hydrochloride is sourced from PubChem (CID 160724256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).