2-amino-5-[3-(1H-indol-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid;5-bromo-3-(1H-indol-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-[3-(1H-indol-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;methyl 5-[3-(1H-indol-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C127H104Br2IN17O18S4 — CID 158431790

About 2-amino-5-[3-(1H-indol-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid;5-bromo-3-(1H-indol-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-[3-(1H-indol-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;methyl 5-[3-(1H-indol-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

2-amino-5-[3-(1H-indol-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid;5-bromo-3-(1H-indol-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-[3-(1H-indol-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;methyl 5-[3-(1H-indol-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 158431790) has the molecular formula C127H104Br2IN17O18S4 and a molecular weight of 2571.31 g/mol. Its IUPAC name is 2-amino-5-[3-(1H-indol-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid;5-bromo-3-(1H-indol-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-[3-(1H-indol-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;methyl 5-[3-(1H-indol-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

• Compound Name: 2-amino-5-[3-(1H-indol-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid;5-bromo-3-(1H-indol-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-[3-(1H-indol-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;methyl 5-[3-(1H-indol-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
• PubChem CID: 158431790
• Molecular Formula: C127H104Br2IN17O18S4
• Molecular Weight: 2571.31 g/mol
• Exact Mass: 2567.40
• IUPAC Name: 2-amino-5-[3-(1H-indol-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid;5-bromo-3-(1H-indol-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-[3-(1H-indol-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;methyl 5-[3-(1H-indol-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
• SMILES: COC(=O)c1cc(-c2cnc3c(c2)c(-c2cccc4cc[nH]c24)cn3S(=O)(=O)c2ccc(C)cc2)ccc1NC(=O)OC(C)(C)C.Cc1ccc(S(=O)(=O)n2cc(-c3cccc4cc[nH]c34)c3cc(-c4ccc(NC(=O)OC(C)(C)C)c(C(=O)O)c4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc4cc[nH]c34)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.Nc1ccc(-c2cnc3[nH]cc(-c4cccc5cc[nH]c45)c3c2)cc1C(=O)O
• InChI: InChI=1S/C35H32N4O6S.C34H30N4O6S.C22H16BrN3O2S.C22H16N4O2.C14H10BrIN2O2S/c1-21-9-12-25(13-10-21)46(42,43)39-20-29(26-8-6-7-22-15-16-36-31(22)26)27-18-24(19-37-32(27)39)23-11-14-30(28(17-23)33(40)44-5)38-34(41)45-35(2,3)4;1-20-8-11-24(12-9-20)45(42,43)38-19-28(25-7-5-6-21-14-15-35-30(21)25)26-17-23(18-36-31(26)38)22-10-13-29(27(16-22)32(39)40)37-33(41)44-34(2,3)4;1-14-5-7-17(8-6-14)29(27,28)26-13-20(19-11-16(23)12-25-22(19)26)18-4-2-3-15-9-10-24-21(15)18;23-19-5-4-13(8-17(19)22(27)28)14-9-16-18(11-26-21(16)25-10-14)15-3-1-2-12-6-7-24-20(12)15;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18/h6-20,36H,1-5H3,(H,38,41);5-19,35H,1-4H3,(H,37,41)(H,39,40);2-13,24H,1H3;1-11,24H,23H2,(H,25,26)(H,27,28);2-8H,1H3
• InChIKey: HBTASIKGDGIWLT-UHFFFAOYSA-N
• XLogP: 29.07
• TPSA: 503.26 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2571.31
LogP ≤ 5	29.07
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3-(1H-indol-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid;5-bromo-3-(1H-indol-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-[3-(1H-indol-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;methyl 5-[3-(1H-indol-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?

The IUPAC name of 2-amino-5-[3-(1H-indol-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid;5-bromo-3-(1H-indol-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-[3-(1H-indol-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;methyl 5-[3-(1H-indol-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 158431790) is 2-amino-5-[3-(1H-indol-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid;5-bromo-3-(1H-indol-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-[3-(1H-indol-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;methyl 5-[3-(1H-indol-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

What is the SMILES notation for 2-amino-5-[3-(1H-indol-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid;5-bromo-3-(1H-indol-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-[3-(1H-indol-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;methyl 5-[3-(1H-indol-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?

The canonical SMILES for 2-amino-5-[3-(1H-indol-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid;5-bromo-3-(1H-indol-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-[3-(1H-indol-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;methyl 5-[3-(1H-indol-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is COC(=O)c1cc(-c2cnc3c(c2)c(-c2cccc4cc[nH]c24)cn3S(=O)(=O)c2ccc(C)cc2)ccc1NC(=O)OC(C)(C)C.Cc1ccc(S(=O)(=O)n2cc(-c3cccc4cc[nH]c34)c3cc(-c4ccc(NC(=O)OC(C)(C)C)c(C(=O)O)c4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc4cc[nH]c34)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.Nc1ccc(-c2cnc3[nH]cc(-c4cccc5cc[nH]c45)c3c2)cc1C(=O)O.

What is the InChIKey of 2-amino-5-[3-(1H-indol-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid;5-bromo-3-(1H-indol-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-[3-(1H-indol-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;methyl 5-[3-(1H-indol-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?

The InChIKey is HBTASIKGDGIWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4O6S.C34H30N4O6S.C22H16BrN3O2S.C22H16N4O2.C14H10BrIN2O2S/c1-21-9-12-25(13-10-21)46(42,43)39-20-29(26-8-6-7-22-15-16-36-31(22)26)27-18-24(19-37-32(27)39)23-11-14-30(28(17-23)33(40)44-5)38-34(41)45-35(2,3)4;1-20-8-11-24(12-9-20)45(42,43)38-19-28(25-7-5-6-21-14-15-35-30(21)25)26-17-23(18-36-31(26)38)22-10-13-29(27(16-22)32(39)40)37-33(41)44-34(2,3)4;1-14-5-7-17(8-6-14)29(27,28)26-13-20(19-11-16(23)12-25-22(19)26)18-4-2-3-15-9-10-24-21(15)18;23-19-5-4-13(8-17(19)22(27)28)14-9-16-18(11-26-21(16)25-10-14)15-3-1-2-12-6-7-24-20(12)15;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18/h6-20,36H,1-5H3,(H,38,41);5-19,35H,1-4H3,(H,37,41)(H,39,40);2-13,24H,1H3;1-11,24H,23H2,(H,25,26)(H,27,28);2-8H,1H3.

What are the key properties of 2-amino-5-[3-(1H-indol-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid;5-bromo-3-(1H-indol-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-[3-(1H-indol-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;methyl 5-[3-(1H-indol-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?

2-amino-5-[3-(1H-indol-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid;5-bromo-3-(1H-indol-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-[3-(1H-indol-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;methyl 5-[3-(1H-indol-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 2571.31 g/mol, XLogP of 29.07, 20 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[3-(1H-indol-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid;5-bromo-3-(1H-indol-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-[3-(1H-indol-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;methyl 5-[3-(1H-indol-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 158431790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).