3-(2-chloro-4-pyridinyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(4-methoxyphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(2-methylphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(3-methylphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(4-methylphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine

C227H163ClF6N22O12 — CID 158456002

About 3-(2-chloro-4-pyridinyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(4-methoxyphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(2-methylphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(3-methylphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(4-methylphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine

3-(2-chloro-4-pyridinyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(4-methoxyphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(2-methylphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(3-methylphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(4-methylphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 158456002) has the molecular formula C227H163ClF6N22O12 and a molecular weight of 3540.38 g/mol. Its IUPAC name is 3-(2-chloro-4-pyridinyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(4-methoxyphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(2-methylphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(3-methylphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(4-methylphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 3-(2-chloro-4-pyridinyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(4-methoxyphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(2-methylphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(3-methylphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(4-methylphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 158456002
• Molecular Formula: C227H163ClF6N22O12
• Molecular Weight: 3540.38 g/mol
• Exact Mass: 3537.24
• IUPAC Name: 3-(2-chloro-4-pyridinyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(4-methoxyphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(2-methylphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(3-methylphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(4-methylphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine
• SMILES: COc1ccc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)cc1.Cc1ccc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)cc1.Cc1cccc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)c1.Cc1ccccc1-c1c[nH]c2ncc(-c3ccccc3Oc3ccccc3)cc12.Clc1cc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)ccn1.FC(F)(F)Oc1ccc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)cc1.FC(F)(F)Oc1cccc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)c1.c1ccc(Oc2ccccc2-c2cnc3[nH]cc(-c4ccncc4)c3c2)cc1.c1ccc(Oc2ccccc2-c2cnc3[nH]cc(-c4cncnc4)c3c2)cc1
• InChI: InChI=1S/2C26H17F3N2O2.C26H20N2O2.3C26H20N2O.C24H16ClN3O.C24H17N3O.C23H16N4O/c27-26(28,29)33-20-10-6-7-17(13-20)23-16-31-25-22(23)14-18(15-30-25)21-11-4-5-12-24(21)32-19-8-2-1-3-9-19;27-26(28,29)33-20-12-10-17(11-13-20)23-16-31-25-22(23)14-18(15-30-25)21-8-4-5-9-24(21)32-19-6-2-1-3-7-19;1-29-20-13-11-18(12-14-20)24-17-28-26-23(24)15-19(16-27-26)22-9-5-6-10-25(22)30-21-7-3-2-4-8-21;1-18-8-7-9-19(14-18)24-17-28-26-23(24)15-20(16-27-26)22-12-5-6-13-25(22)29-21-10-3-2-4-11-21;1-18-9-5-6-12-21(18)24-17-28-26-23(24)15-19(16-27-26)22-13-7-8-14-25(22)29-20-10-3-2-4-11-20;1-18-11-13-19(14-12-18)24-17-28-26-23(24)15-20(16-27-26)22-9-5-6-10-25(22)29-21-7-3-2-4-8-21;25-23-13-16(10-11-26-23)21-15-28-24-20(21)12-17(14-27-24)19-8-4-5-9-22(19)29-18-6-2-1-3-7-18;1-2-6-19(7-3-1)28-23-9-5-4-8-20(23)18-14-21-22(16-27-24(21)26-15-18)17-10-12-25-13-11-17;1-2-6-18(7-3-1)28-22-9-5-4-8-19(22)16-10-20-21(14-27-23(20)26-13-16)17-11-24-15-25-12-17/h2*1-16H,(H,30,31);2-17H,1H3,(H,27,28);3*2-17H,1H3,(H,27,28);1-15H,(H,27,28);1-16H,(H,26,27);1-15H,(H,26,27)
• InChIKey: HEOPFOZMFZSZIK-UHFFFAOYSA-N
• XLogP: 61.17
• TPSA: 420.44 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 39
• Heavy Atoms: 268
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3540.38
LogP ≤ 5	61.17
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-pyridinyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(4-methoxyphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(2-methylphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(3-methylphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(4-methylphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 3-(2-chloro-4-pyridinyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(4-methoxyphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(2-methylphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(3-methylphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(4-methylphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine (CID 158456002) is 3-(2-chloro-4-pyridinyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(4-methoxyphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(2-methylphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(3-methylphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(4-methylphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 3-(2-chloro-4-pyridinyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(4-methoxyphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(2-methylphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(3-methylphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(4-methylphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 3-(2-chloro-4-pyridinyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(4-methoxyphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(2-methylphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(3-methylphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(4-methylphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine is COc1ccc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)cc1.Cc1ccc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)cc1.Cc1cccc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)c1.Cc1ccccc1-c1c[nH]c2ncc(-c3ccccc3Oc3ccccc3)cc12.Clc1cc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)ccn1.FC(F)(F)Oc1ccc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)cc1.FC(F)(F)Oc1cccc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)c1.c1ccc(Oc2ccccc2-c2cnc3[nH]cc(-c4ccncc4)c3c2)cc1.c1ccc(Oc2ccccc2-c2cnc3[nH]cc(-c4cncnc4)c3c2)cc1.

What is the InChIKey of 3-(2-chloro-4-pyridinyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(4-methoxyphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(2-methylphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(3-methylphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(4-methylphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is HEOPFOZMFZSZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H17F3N2O2.C26H20N2O2.3C26H20N2O.C24H16ClN3O.C24H17N3O.C23H16N4O/c27-26(28,29)33-20-10-6-7-17(13-20)23-16-31-25-22(23)14-18(15-30-25)21-11-4-5-12-24(21)32-19-8-2-1-3-9-19;27-26(28,29)33-20-12-10-17(11-13-20)23-16-31-25-22(23)14-18(15-30-25)21-8-4-5-9-24(21)32-19-6-2-1-3-7-19;1-29-20-13-11-18(12-14-20)24-17-28-26-23(24)15-19(16-27-26)22-9-5-6-10-25(22)30-21-7-3-2-4-8-21;1-18-8-7-9-19(14-18)24-17-28-26-23(24)15-20(16-27-26)22-12-5-6-13-25(22)29-21-10-3-2-4-11-21;1-18-9-5-6-12-21(18)24-17-28-26-23(24)15-19(16-27-26)22-13-7-8-14-25(22)29-20-10-3-2-4-11-20;1-18-11-13-19(14-12-18)24-17-28-26-23(24)15-20(16-27-26)22-9-5-6-10-25(22)29-21-7-3-2-4-8-21;25-23-13-16(10-11-26-23)21-15-28-24-20(21)12-17(14-27-24)19-8-4-5-9-22(19)29-18-6-2-1-3-7-18;1-2-6-19(7-3-1)28-23-9-5-4-8-20(23)18-14-21-22(16-27-24(21)26-15-18)17-10-12-25-13-11-17;1-2-6-18(7-3-1)28-22-9-5-4-8-19(22)16-10-20-21(14-27-23(20)26-13-16)17-11-24-15-25-12-17/h2*1-16H,(H,30,31);2-17H,1H3,(H,27,28);3*2-17H,1H3,(H,27,28);1-15H,(H,27,28);1-16H,(H,26,27);1-15H,(H,26,27).

What are the key properties of 3-(2-chloro-4-pyridinyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(4-methoxyphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(2-methylphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(3-methylphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(4-methylphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine?

3-(2-chloro-4-pyridinyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(4-methoxyphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(2-methylphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(3-methylphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(4-methylphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 3540.38 g/mol, XLogP of 61.17, 39 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-4-pyridinyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(4-methoxyphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(2-methylphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(3-methylphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-(4-methylphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 158456002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).