ethyl 5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylate;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-3-carboxamide

C79H76BN9O12S2 — CID 159303234

About ethyl 5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylate;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-3-carboxamide

ethyl 5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylate;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-3-carboxamide (PubChem CID 159303234) has the molecular formula C79H76BN9O12S2 and a molecular weight of 1418.47 g/mol. Its IUPAC name is ethyl 5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylate;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: ethyl 5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylate;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-3-carboxamide
• PubChem CID: 159303234
• Molecular Formula: C79H76BN9O12S2
• Molecular Weight: 1418.47 g/mol
• Exact Mass: 1417.51
• IUPAC Name: ethyl 5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylate;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-3-carboxamide
• SMILES: CCOC(=O)c1cncc(-c2cnc3c(c2)c(-c2ccccc2OC)cn3S(=O)(=O)c2ccc(C)cc2)c1.COc1ccccc1-c1c[nH]c2ncc(-c3cncc(C(=O)NC(C)C)c3)cc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(B3OC(C)(C)C(C)(C)O3)cc12
• InChI: InChI=1S/C29H25N3O5S.C27H29BN2O5S.C23H22N4O2/c1-4-37-29(33)22-13-20(15-30-16-22)21-14-25-26(24-7-5-6-8-27(24)36-3)18-32(28(25)31-17-21)38(34,35)23-11-9-19(2)10-12-23;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;1-14(2)27-23(28)17-8-15(10-24-11-17)16-9-19-20(13-26-22(19)25-12-16)18-6-4-5-7-21(18)29-3/h5-18H,4H2,1-3H3;7-17H,1-6H3;4-14H,1-3H3,(H,25,26)(H,27,28)
• InChIKey: LBPBUMMYSVVSEZ-UHFFFAOYSA-N
• XLogP: 14.49
• TPSA: 259.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1418.47
LogP ≤ 5	14.49
H-Bond Donors ≤ 5	2
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 ethyl 5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylate;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-3-carboxamide?

The IUPAC name of ethyl 5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylate;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-3-carboxamide (CID 159303234) is ethyl 5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylate;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-3-carboxamide.

What is the SMILES notation for ethyl 5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylate;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-3-carboxamide?

The canonical SMILES for ethyl 5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylate;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-3-carboxamide is CCOC(=O)c1cncc(-c2cnc3c(c2)c(-c2ccccc2OC)cn3S(=O)(=O)c2ccc(C)cc2)c1.COc1ccccc1-c1c[nH]c2ncc(-c3cncc(C(=O)NC(C)C)c3)cc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(B3OC(C)(C)C(C)(C)O3)cc12.

What is the InChIKey of ethyl 5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylate;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-3-carboxamide?

The InChIKey is LBPBUMMYSVVSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O5S.C27H29BN2O5S.C23H22N4O2/c1-4-37-29(33)22-13-20(15-30-16-22)21-14-25-26(24-7-5-6-8-27(24)36-3)18-32(28(25)31-17-21)38(34,35)23-11-9-19(2)10-12-23;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;1-14(2)27-23(28)17-8-15(10-24-11-17)16-9-19-20(13-26-22(19)25-12-16)18-6-4-5-7-21(18)29-3/h5-18H,4H2,1-3H3;7-17H,1-6H3;4-14H,1-3H3,(H,25,26)(H,27,28).

What are the key properties of ethyl 5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylate;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-3-carboxamide?

ethyl 5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylate;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-3-carboxamide has a molecular weight of 1418.47 g/mol, XLogP of 14.49, 17 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylate;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 159303234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).