N-benzyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine;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;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;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;thiourea

C111H93BBr5Cl2N23O12S6 — CID 162021706

About N-benzyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine;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;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;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;thiourea

N-benzyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine;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;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;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;thiourea (PubChem CID 162021706) has the molecular formula C111H93BBr5Cl2N23O12S6 and a molecular weight of 2614.75 g/mol. Its IUPAC name is N-benzyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine;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;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;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;thiourea.

Molecular Properties

• Compound Name: N-benzyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine;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;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;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;thiourea
• PubChem CID: 162021706
• Molecular Formula: C111H93BBr5Cl2N23O12S6
• Molecular Weight: 2614.75 g/mol
• Exact Mass: 2607.11
• IUPAC Name: N-benzyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine;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;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;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;thiourea
• SMILES: Brc1cnc2[nH]ccc2c1.CC(=O)c1c[nH]c2ncc(Br)cc12.Cc1ccc(S(=O)(=O)n2cc(-c3ccnc(=S)[nH]3)c3cc(Br)cnc32)cc1.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(CNc2cc(-c3c[nH]c4ncccc34)ccn2)cc1
• InChI: InChI=1S/C19H18BrN3O3S.C19H14ClN3O2S.C19H16N4.C18H13BrN4O2S2.C14H11BrN2O2S.C9H7BrN2O.C7H5BrN2.C5H5BClNO2.CH4N2S/c1-13-4-6-15(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;1-2-5-14(6-3-1)12-22-18-11-15(8-10-20-18)17-13-23-19-16(17)7-4-9-21-19;1-11-2-4-13(5-3-11)27(24,25)23-10-15(16-6-7-20-18(26)22-16)14-8-12(19)9-21-17(14)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/h4-12H,1-3H3;2-12H,1H3;1-11,13H,12H2,(H,20,22)(H,21,23);2-10H,1H3,(H,20,22,26);2-9H,1H3;2-4H,1H3,(H,11,12);1-4H,(H,9,10);1-3,9-10H;(H4,2,3,4)/b9-8+
• InChIKey: YUVGHHDSBUIXMA-KJEHLTRBSA-N
• XLogP: 23.40
• TPSA: 503.14 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 31
• Rotatable Bonds: 19
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2614.75
LogP ≤ 5	23.40
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	31

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 N-benzyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine;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;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;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;thiourea?

The IUPAC name of N-benzyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine;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;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;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;thiourea (CID 162021706) is N-benzyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine;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;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;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;thiourea.

What is the SMILES notation for N-benzyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine;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;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;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;thiourea?

The canonical SMILES for N-benzyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine;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;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;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;thiourea is Brc1cnc2[nH]ccc2c1.CC(=O)c1c[nH]c2ncc(Br)cc12.Cc1ccc(S(=O)(=O)n2cc(-c3ccnc(=S)[nH]3)c3cc(Br)cnc32)cc1.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(CNc2cc(-c3c[nH]c4ncccc34)ccn2)cc1.

What is the InChIKey of N-benzyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine;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;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;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;thiourea?

The InChIKey is YUVGHHDSBUIXMA-KJEHLTRBSA-N. The full InChI is InChI=1S/C19H18BrN3O3S.C19H14ClN3O2S.C19H16N4.C18H13BrN4O2S2.C14H11BrN2O2S.C9H7BrN2O.C7H5BrN2.C5H5BClNO2.CH4N2S/c1-13-4-6-15(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;1-2-5-14(6-3-1)12-22-18-11-15(8-10-20-18)17-13-23-19-16(17)7-4-9-21-19;1-11-2-4-13(5-3-11)27(24,25)23-10-15(16-6-7-20-18(26)22-16)14-8-12(19)9-21-17(14)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/h4-12H,1-3H3;2-12H,1H3;1-11,13H,12H2,(H,20,22)(H,21,23);2-10H,1H3,(H,20,22,26);2-9H,1H3;2-4H,1H3,(H,11,12);1-4H,(H,9,10);1-3,9-10H;(H4,2,3,4)/b9-8+;;;;;;;;.

What are the key properties of N-benzyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine;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;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;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;thiourea?

N-benzyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine;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;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;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;thiourea has a molecular weight of 2614.75 g/mol, XLogP of 23.40, 19 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine;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;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;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;thiourea is sourced from PubChem (CID 162021706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).