3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-1-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one;5-bromo-1H-pyrrolo[2,3-b]pyridine;1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;(2-chloro-4-pyridinyl)boronic acid;3-(2-chloro-4-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[2-(2-phenylethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridine;thiourea

C94H81BBr4Cl2N18O10S4 — CID 159665396

About 3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-1-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one;5-bromo-1H-pyrrolo[2,3-b]pyridine;1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;(2-chloro-4-pyridinyl)boronic acid;3-(2-chloro-4-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[2-(2-phenylethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridine;thiourea

3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-1-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one;5-bromo-1H-pyrrolo[2,3-b]pyridine;1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;(2-chloro-4-pyridinyl)boronic acid;3-(2-chloro-4-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[2-(2-phenylethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridine;thiourea (PubChem CID 159665396) has the molecular formula C94H81BBr4Cl2N18O10S4 and a molecular weight of 2152.40 g/mol. Its IUPAC name is 3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-1-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one;5-bromo-1H-pyrrolo[2,3-b]pyridine;1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;(2-chloro-4-pyridinyl)boronic acid;3-(2-chloro-4-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[2-(2-phenylethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridine;thiourea.

Molecular Properties

• Compound Name: 3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-1-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one;5-bromo-1H-pyrrolo[2,3-b]pyridine;1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;(2-chloro-4-pyridinyl)boronic acid;3-(2-chloro-4-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[2-(2-phenylethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridine;thiourea
• PubChem CID: 159665396
• Molecular Formula: C94H81BBr4Cl2N18O10S4
• Molecular Weight: 2152.40 g/mol
• Exact Mass: 2146.15
• IUPAC Name: 3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-1-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one;5-bromo-1H-pyrrolo[2,3-b]pyridine;1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;(2-chloro-4-pyridinyl)boronic acid;3-(2-chloro-4-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[2-(2-phenylethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridine;thiourea
• SMILES: Brc1cnc2[nH]ccc2c1.CC(=O)c1c[nH]c2ncc(Br)cc12.Cc1ccc(S(=O)(=O)n2cc(-c3ccnc(Cl)c3)c3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(Br)c3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(C(=O)/C=C/N(C)C)c3cc(Br)cnc32)cc1.NC(N)=S.OB(O)c1ccnc(Cl)c1.c1ccc(CCc2cc(-c3c[nH]c4ncccc34)ccn2)cc1
• InChI: InChI=1S/C20H17N3.C19H18BrN3O3S.C19H14ClN3O2S.C14H11BrN2O2S.C9H7BrN2O.C7H5BrN2.C5H5BClNO2.CH4N2S/c1-2-5-15(6-3-1)8-9-17-13-16(10-12-21-17)19-14-23-20-18(19)7-4-11-22-20;1-13-4-6-15(7-5-13)27(25,26)23-12-17(18(24)8-9-22(2)3)16-10-14(20)11-21-19(16)23;1-13-4-6-15(7-5-13)26(24,25)23-12-17(14-8-10-21-18(20)11-14)16-3-2-9-22-19(16)23;1-10-4-6-11(7-5-10)20(18,19)17-9-13(15)12-3-2-8-16-14(12)17;1-5(13)8-4-12-9-7(8)2-6(10)3-11-9;8-6-3-5-1-2-9-7(5)10-4-6;7-5-3-4(6(9)10)1-2-8-5;2-1(3)4/h1-7,10-14H,8-9H2,(H,22,23);4-12H,1-3H3;2-12H,1H3;2-9H,1H3;2-4H,1H3,(H,11,12);1-4H,(H,9,10);1-3,9-10H;(H4,2,3,4)/b;9-8+
• InChIKey: MTIKXQHCLJPEEC-OBCRPLOOSA-N
• XLogP: 19.11
• TPSA: 410.47 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2152.40
LogP ≤ 5	19.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-1-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one;5-bromo-1H-pyrrolo[2,3-b]pyridine;1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;(2-chloro-4-pyridinyl)boronic acid;3-(2-chloro-4-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[2-(2-phenylethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridine;thiourea?

The IUPAC name of 3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-1-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one;5-bromo-1H-pyrrolo[2,3-b]pyridine;1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;(2-chloro-4-pyridinyl)boronic acid;3-(2-chloro-4-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[2-(2-phenylethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridine;thiourea (CID 159665396) is 3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-1-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one;5-bromo-1H-pyrrolo[2,3-b]pyridine;1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;(2-chloro-4-pyridinyl)boronic acid;3-(2-chloro-4-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[2-(2-phenylethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridine;thiourea.

What is the SMILES notation for 3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-1-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one;5-bromo-1H-pyrrolo[2,3-b]pyridine;1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;(2-chloro-4-pyridinyl)boronic acid;3-(2-chloro-4-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[2-(2-phenylethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridine;thiourea?

The canonical SMILES for 3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-1-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one;5-bromo-1H-pyrrolo[2,3-b]pyridine;1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;(2-chloro-4-pyridinyl)boronic acid;3-(2-chloro-4-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[2-(2-phenylethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridine;thiourea is Brc1cnc2[nH]ccc2c1.CC(=O)c1c[nH]c2ncc(Br)cc12.Cc1ccc(S(=O)(=O)n2cc(-c3ccnc(Cl)c3)c3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(Br)c3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(C(=O)/C=C/N(C)C)c3cc(Br)cnc32)cc1.NC(N)=S.OB(O)c1ccnc(Cl)c1.c1ccc(CCc2cc(-c3c[nH]c4ncccc34)ccn2)cc1.

What is the InChIKey of 3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-1-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one;5-bromo-1H-pyrrolo[2,3-b]pyridine;1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;(2-chloro-4-pyridinyl)boronic acid;3-(2-chloro-4-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[2-(2-phenylethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridine;thiourea?

The InChIKey is MTIKXQHCLJPEEC-OBCRPLOOSA-N. The full InChI is InChI=1S/C20H17N3.C19H18BrN3O3S.C19H14ClN3O2S.C14H11BrN2O2S.C9H7BrN2O.C7H5BrN2.C5H5BClNO2.CH4N2S/c1-2-5-15(6-3-1)8-9-17-13-16(10-12-21-17)19-14-23-20-18(19)7-4-11-22-20;1-13-4-6-15(7-5-13)27(25,26)23-12-17(18(24)8-9-22(2)3)16-10-14(20)11-21-19(16)23;1-13-4-6-15(7-5-13)26(24,25)23-12-17(14-8-10-21-18(20)11-14)16-3-2-9-22-19(16)23;1-10-4-6-11(7-5-10)20(18,19)17-9-13(15)12-3-2-8-16-14(12)17;1-5(13)8-4-12-9-7(8)2-6(10)3-11-9;8-6-3-5-1-2-9-7(5)10-4-6;7-5-3-4(6(9)10)1-2-8-5;2-1(3)4/h1-7,10-14H,8-9H2,(H,22,23);4-12H,1-3H3;2-12H,1H3;2-9H,1H3;2-4H,1H3,(H,11,12);1-4H,(H,9,10);1-3,9-10H;(H4,2,3,4)/b;9-8+;;;;;;.

What are the key properties of 3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-1-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one;5-bromo-1H-pyrrolo[2,3-b]pyridine;1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;(2-chloro-4-pyridinyl)boronic acid;3-(2-chloro-4-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[2-(2-phenylethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridine;thiourea?

3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-1-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one;5-bromo-1H-pyrrolo[2,3-b]pyridine;1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;(2-chloro-4-pyridinyl)boronic acid;3-(2-chloro-4-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[2-(2-phenylethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridine;thiourea has a molecular weight of 2152.40 g/mol, XLogP of 19.11, 16 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-1-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one;5-bromo-1H-pyrrolo[2,3-b]pyridine;1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;(2-chloro-4-pyridinyl)boronic acid;3-(2-chloro-4-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[2-(2-phenylethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridine;thiourea is sourced from PubChem (CID 159665396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).