2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;[2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;tert-butyl 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate;N-[4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazine-1-carbonyl)phenyl]morpholine-4-carboxamide

C131H127N17O20S4 — CID 159991078

About 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;[2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;tert-butyl 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate;N-[4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazine-1-carbonyl)phenyl]morpholine-4-carboxamide

2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;[2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;tert-butyl 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate;N-[4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazine-1-carbonyl)phenyl]morpholine-4-carboxamide (PubChem CID 159991078) has the molecular formula C131H127N17O20S4 and a molecular weight of 2387.82 g/mol. Its IUPAC name is 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;[2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;tert-butyl 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate;N-[4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazine-1-carbonyl)phenyl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;[2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;tert-butyl 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate;N-[4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazine-1-carbonyl)phenyl]morpholine-4-carboxamide
• PubChem CID: 159991078
• Molecular Formula: C131H127N17O20S4
• Molecular Weight: 2387.82 g/mol
• Exact Mass: 2385.83
• IUPAC Name: 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;[2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;tert-butyl 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate;N-[4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazine-1-carbonyl)phenyl]morpholine-4-carboxamide
• SMILES: COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(N)c(C(=O)N4CCN(C)CC4)c3)cc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(N)c(C(=O)O)c3)cc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(N)c(C(=O)OC(C)(C)C)c3)cc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(NC(=O)N4CCOCC4)c(C(=O)N4CCN(C)CC4)c3)cc12
• InChI: InChI=1S/C38H40N6O6S.C33H33N5O4S.C32H31N3O5S.C28H23N3O5S/c1-26-8-11-29(12-9-26)51(47,48)44-25-33(30-6-4-5-7-35(30)49-3)31-23-28(24-39-36(31)44)27-10-13-34(40-38(46)43-18-20-50-21-19-43)32(22-27)37(45)42-16-14-41(2)15-17-42;1-22-8-11-25(12-9-22)43(40,41)38-21-29(26-6-4-5-7-31(26)42-3)27-19-24(20-35-32(27)38)23-10-13-30(34)28(18-23)33(39)37-16-14-36(2)15-17-37;1-20-10-13-23(14-11-20)41(37,38)35-19-27(24-8-6-7-9-29(24)39-5)25-17-22(18-34-30(25)35)21-12-15-28(33)26(16-21)31(36)40-32(2,3)4;1-17-7-10-20(11-8-17)37(34,35)31-16-24(21-5-3-4-6-26(21)36-2)22-14-19(15-30-27(22)31)18-9-12-25(29)23(13-18)28(32)33/h4-13,22-25H,14-21H2,1-3H3,(H,40,46);4-13,18-21H,14-17,34H2,1-3H3;6-19H,33H2,1-5H3;3-16H,29H2,1-2H3,(H,32,33)
• InChIKey: OGYKWDJZWCJRJF-UHFFFAOYSA-N
• XLogP: 21.74
• TPSA: 475.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 25
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2387.82
LogP ≤ 5	21.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;[2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;tert-butyl 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate;N-[4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazine-1-carbonyl)phenyl]morpholine-4-carboxamide?

The IUPAC name of 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;[2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;tert-butyl 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate;N-[4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazine-1-carbonyl)phenyl]morpholine-4-carboxamide (CID 159991078) is 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;[2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;tert-butyl 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate;N-[4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazine-1-carbonyl)phenyl]morpholine-4-carboxamide.

What is the SMILES notation for 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;[2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;tert-butyl 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate;N-[4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazine-1-carbonyl)phenyl]morpholine-4-carboxamide?

The canonical SMILES for 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;[2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;tert-butyl 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate;N-[4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazine-1-carbonyl)phenyl]morpholine-4-carboxamide is COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(N)c(C(=O)N4CCN(C)CC4)c3)cc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(N)c(C(=O)O)c3)cc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(N)c(C(=O)OC(C)(C)C)c3)cc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(NC(=O)N4CCOCC4)c(C(=O)N4CCN(C)CC4)c3)cc12.

What is the InChIKey of 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;[2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;tert-butyl 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate;N-[4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazine-1-carbonyl)phenyl]morpholine-4-carboxamide?

The InChIKey is OGYKWDJZWCJRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N6O6S.C33H33N5O4S.C32H31N3O5S.C28H23N3O5S/c1-26-8-11-29(12-9-26)51(47,48)44-25-33(30-6-4-5-7-35(30)49-3)31-23-28(24-39-36(31)44)27-10-13-34(40-38(46)43-18-20-50-21-19-43)32(22-27)37(45)42-16-14-41(2)15-17-42;1-22-8-11-25(12-9-22)43(40,41)38-21-29(26-6-4-5-7-31(26)42-3)27-19-24(20-35-32(27)38)23-10-13-30(34)28(18-23)33(39)37-16-14-36(2)15-17-37;1-20-10-13-23(14-11-20)41(37,38)35-19-27(24-8-6-7-9-29(24)39-5)25-17-22(18-34-30(25)35)21-12-15-28(33)26(16-21)31(36)40-32(2,3)4;1-17-7-10-20(11-8-17)37(34,35)31-16-24(21-5-3-4-6-26(21)36-2)22-14-19(15-30-27(22)31)18-9-12-25(29)23(13-18)28(32)33/h4-13,22-25H,14-21H2,1-3H3,(H,40,46);4-13,18-21H,14-17,34H2,1-3H3;6-19H,33H2,1-5H3;3-16H,29H2,1-2H3,(H,32,33).

What are the key properties of 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;[2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;tert-butyl 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate;N-[4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazine-1-carbonyl)phenyl]morpholine-4-carboxamide?

2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;[2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;tert-butyl 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate;N-[4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazine-1-carbonyl)phenyl]morpholine-4-carboxamide has a molecular weight of 2387.82 g/mol, XLogP of 21.74, 25 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;[2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;tert-butyl 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate;N-[4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazine-1-carbonyl)phenyl]morpholine-4-carboxamide is sourced from PubChem (CID 159991078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).