2-amino-3-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylpropanamide;3-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

C87H90BN9O14S2 — CID 161383773

About 2-amino-3-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylpropanamide;3-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

2-amino-3-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylpropanamide;3-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (PubChem CID 161383773) has the molecular formula C87H90BN9O14S2 and a molecular weight of 1560.67 g/mol. Its IUPAC name is 2-amino-3-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylpropanamide;3-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2-amino-3-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylpropanamide;3-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
• PubChem CID: 161383773
• Molecular Formula: C87H90BN9O14S2
• Molecular Weight: 1560.67 g/mol
• Exact Mass: 1559.61
• IUPAC Name: 2-amino-3-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylpropanamide;3-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
• SMILES: COc1ccccc1-c1c[nH]c2ncc(-c3cccc(CC(N)C(=O)N(C)C)c3)cc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cccc(CC(NC(=O)OC(C)(C)C)C(=O)O)c3)cc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(B3OC(C)(C)C(C)(C)O3)cc12
• InChI: InChI=1S/C35H35N3O7S.C27H29BN2O5S.C25H26N4O2/c1-22-13-15-26(16-14-22)46(42,43)38-21-29(27-11-6-7-12-31(27)44-5)28-19-25(20-36-32(28)38)24-10-8-9-23(17-24)18-30(33(39)40)37-34(41)45-35(2,3)4;1-18-11-13-20(14-12-18)36(31,32)30-17-23(21-9-7-8-10-24(21)33-6)22-15-19(16-29-25(22)30)28-34-26(2,3)27(4,5)35-28;1-29(2)25(30)22(26)12-16-7-6-8-17(11-16)18-13-20-21(15-28-24(20)27-14-18)19-9-4-5-10-23(19)31-3/h6-17,19-21,30H,18H2,1-5H3,(H,37,41)(H,39,40);7-17H,1-6H3;4-11,13-15,22H,12,26H2,1-3H3,(H,27,28)
• InChIKey: VSBHRPCKWGQKJU-UHFFFAOYSA-N
• XLogP: 14.86
• TPSA: 300.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1560.67
LogP ≤ 5	14.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylpropanamide;3-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

The IUPAC name of 2-amino-3-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylpropanamide;3-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (CID 161383773) is 2-amino-3-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylpropanamide;3-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 2-amino-3-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylpropanamide;3-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

The canonical SMILES for 2-amino-3-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylpropanamide;3-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is COc1ccccc1-c1c[nH]c2ncc(-c3cccc(CC(N)C(=O)N(C)C)c3)cc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cccc(CC(NC(=O)OC(C)(C)C)C(=O)O)c3)cc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(B3OC(C)(C)C(C)(C)O3)cc12.

What is the InChIKey of 2-amino-3-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylpropanamide;3-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

The InChIKey is VSBHRPCKWGQKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O7S.C27H29BN2O5S.C25H26N4O2/c1-22-13-15-26(16-14-22)46(42,43)38-21-29(27-11-6-7-12-31(27)44-5)28-19-25(20-36-32(28)38)24-10-8-9-23(17-24)18-30(33(39)40)37-34(41)45-35(2,3)4;1-18-11-13-20(14-12-18)36(31,32)30-17-23(21-9-7-8-10-24(21)33-6)22-15-19(16-29-25(22)30)28-34-26(2,3)27(4,5)35-28;1-29(2)25(30)22(26)12-16-7-6-8-17(11-16)18-13-20-21(15-28-24(20)27-14-18)19-9-4-5-10-23(19)31-3/h6-17,19-21,30H,18H2,1-5H3,(H,37,41)(H,39,40);7-17H,1-6H3;4-11,13-15,22H,12,26H2,1-3H3,(H,27,28).

What are the key properties of 2-amino-3-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylpropanamide;3-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

2-amino-3-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylpropanamide;3-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 1560.67 g/mol, XLogP of 14.86, 20 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylpropanamide;3-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 161383773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).