3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid;[3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone;methyl 3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate

C79H70Cl3N9O13S — CID 158960764

About 3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid;[3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone;methyl 3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate

3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid;[3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone;methyl 3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate (PubChem CID 158960764) has the molecular formula C79H70Cl3N9O13S and a molecular weight of 1491.90 g/mol. Its IUPAC name is 3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid;[3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone;methyl 3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate.

Molecular Properties

• Compound Name: 3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid;[3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone;methyl 3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate
• PubChem CID: 158960764
• Molecular Formula: C79H70Cl3N9O13S
• Molecular Weight: 1491.90 g/mol
• Exact Mass: 1489.39
• IUPAC Name: 3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid;[3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone;methyl 3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate
• SMILES: COC(=O)c1cc(-c2cnc3c(c2)c(-c2ccccc2OC)cn3S(=O)(=O)c2ccc(C)cc2)cc(Cl)c1O.COc1ccccc1-c1c[nH]c2ncc(-c3cc(Cl)c(O)c(C(=O)N4CCN(CCN(C)C)CC4)c3)cc12.COc1ccccc1-c1c[nH]c2ncc(-c3cc(Cl)c(O)c(C(=O)O)c3)cc12
• InChI: InChI=1S/C29H32ClN5O3.C29H23ClN2O6S.C21H15ClN2O4/c1-33(2)8-9-34-10-12-35(13-11-34)29(37)23-14-19(16-25(30)27(23)36)20-15-22-24(18-32-28(22)31-17-20)21-6-4-5-7-26(21)38-3;1-17-8-10-20(11-9-17)39(35,36)32-16-24(21-6-4-5-7-26(21)37-2)22-13-19(15-31-28(22)32)18-12-23(29(34)38-3)27(33)25(30)14-18;1-28-18-5-3-2-4-13(18)16-10-24-20-14(16)7-12(9-23-20)11-6-15(21(26)27)19(25)17(22)8-11/h4-7,14-18,36H,8-13H2,1-3H3,(H,31,32);4-16,33H,1-3H3;2-10,25H,1H3,(H,23,24)(H,26,27)
• InChIKey: JMOZSVQOACIKHN-UHFFFAOYSA-N
• XLogP: 15.62
• TPSA: 288.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1491.90
LogP ≤ 5	15.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid;[3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone;methyl 3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate?

The IUPAC name of 3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid;[3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone;methyl 3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate (CID 158960764) is 3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid;[3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone;methyl 3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate.

What is the SMILES notation for 3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid;[3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone;methyl 3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate?

The canonical SMILES for 3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid;[3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone;methyl 3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate is COC(=O)c1cc(-c2cnc3c(c2)c(-c2ccccc2OC)cn3S(=O)(=O)c2ccc(C)cc2)cc(Cl)c1O.COc1ccccc1-c1c[nH]c2ncc(-c3cc(Cl)c(O)c(C(=O)N4CCN(CCN(C)C)CC4)c3)cc12.COc1ccccc1-c1c[nH]c2ncc(-c3cc(Cl)c(O)c(C(=O)O)c3)cc12.

What is the InChIKey of 3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid;[3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone;methyl 3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate?

The InChIKey is JMOZSVQOACIKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O3.C29H23ClN2O6S.C21H15ClN2O4/c1-33(2)8-9-34-10-12-35(13-11-34)29(37)23-14-19(16-25(30)27(23)36)20-15-22-24(18-32-28(22)31-17-20)21-6-4-5-7-26(21)38-3;1-17-8-10-20(11-9-17)39(35,36)32-16-24(21-6-4-5-7-26(21)37-2)22-13-19(15-31-28(22)32)18-12-23(29(34)38-3)27(33)25(30)14-18;1-28-18-5-3-2-4-13(18)16-10-24-20-14(16)7-12(9-23-20)11-6-15(21(26)27)19(25)17(22)8-11/h4-7,14-18,36H,8-13H2,1-3H3,(H,31,32);4-16,33H,1-3H3;2-10,25H,1H3,(H,23,24)(H,26,27).

What are the key properties of 3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid;[3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone;methyl 3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate?

3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid;[3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone;methyl 3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate has a molecular weight of 1491.90 g/mol, XLogP of 15.62, 17 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid;[3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone;methyl 3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate is sourced from PubChem (CID 158960764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).