4-chloro-1H-pyrrolo[2,3-b]pyridine;4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridine;[4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-hydroxyphenyl)methanone;[4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-methoxyphenyl)methanone

C61H39ClF6N8O4 — CID 158217940

About 4-chloro-1H-pyrrolo[2,3-b]pyridine;4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridine;[4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-hydroxyphenyl)methanone;[4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-methoxyphenyl)methanone

4-chloro-1H-pyrrolo[2,3-b]pyridine;4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridine;[4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-hydroxyphenyl)methanone;[4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-methoxyphenyl)methanone (PubChem CID 158217940) has the molecular formula C61H39ClF6N8O4 and a molecular weight of 1097.48 g/mol. Its IUPAC name is 4-chloro-1H-pyrrolo[2,3-b]pyridine;4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridine;[4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-hydroxyphenyl)methanone;[4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

• Compound Name: 4-chloro-1H-pyrrolo[2,3-b]pyridine;4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridine;[4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-hydroxyphenyl)methanone;[4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-methoxyphenyl)methanone
• PubChem CID: 158217940
• Molecular Formula: C61H39ClF6N8O4
• Molecular Weight: 1097.48 g/mol
• Exact Mass: 1096.27
• IUPAC Name: 4-chloro-1H-pyrrolo[2,3-b]pyridine;4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridine;[4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-hydroxyphenyl)methanone;[4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-methoxyphenyl)methanone
• SMILES: COc1cccc(C(=O)c2c[nH]c3nccc(-c4cc(F)cc(F)c4)c23)c1.Clc1ccnc2[nH]ccc12.Fc1cc(F)cc(-c2ccnc3[nH]ccc23)c1.O=C(c1cccc(O)c1)c1c[nH]c2nccc(-c3cc(F)cc(F)c3)c12
• InChI: InChI=1S/C21H14F2N2O2.C20H12F2N2O2.C13H8F2N2.C7H5ClN2/c1-27-16-4-2-3-12(9-16)20(26)18-11-25-21-19(18)17(5-6-24-21)13-7-14(22)10-15(23)8-13;21-13-6-12(7-14(22)9-13)16-4-5-23-20-18(16)17(10-24-20)19(26)11-2-1-3-15(25)8-11;14-9-5-8(6-10(15)7-9)11-1-3-16-13-12(11)2-4-17-13;8-6-2-4-10-7-5(6)1-3-9-7/h2-11H,1H3,(H,24,25);1-10,25H,(H,23,24);1-7H,(H,16,17);1-4H,(H,9,10)
• InChIKey: GCWUQGZOJBSEPL-UHFFFAOYSA-N
• XLogP: 14.92
• TPSA: 178.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1097.48
LogP ≤ 5	14.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1H-pyrrolo[2,3-b]pyridine;4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridine;[4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-hydroxyphenyl)methanone;[4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-methoxyphenyl)methanone?

The IUPAC name of 4-chloro-1H-pyrrolo[2,3-b]pyridine;4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridine;[4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-hydroxyphenyl)methanone;[4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-methoxyphenyl)methanone (CID 158217940) is 4-chloro-1H-pyrrolo[2,3-b]pyridine;4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridine;[4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-hydroxyphenyl)methanone;[4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-methoxyphenyl)methanone.

What is the SMILES notation for 4-chloro-1H-pyrrolo[2,3-b]pyridine;4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridine;[4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-hydroxyphenyl)methanone;[4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-methoxyphenyl)methanone?

The canonical SMILES for 4-chloro-1H-pyrrolo[2,3-b]pyridine;4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridine;[4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-hydroxyphenyl)methanone;[4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)c2c[nH]c3nccc(-c4cc(F)cc(F)c4)c23)c1.Clc1ccnc2[nH]ccc12.Fc1cc(F)cc(-c2ccnc3[nH]ccc23)c1.O=C(c1cccc(O)c1)c1c[nH]c2nccc(-c3cc(F)cc(F)c3)c12.

What is the InChIKey of 4-chloro-1H-pyrrolo[2,3-b]pyridine;4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridine;[4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-hydroxyphenyl)methanone;[4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-methoxyphenyl)methanone?

The InChIKey is GCWUQGZOJBSEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N2O2.C20H12F2N2O2.C13H8F2N2.C7H5ClN2/c1-27-16-4-2-3-12(9-16)20(26)18-11-25-21-19(18)17(5-6-24-21)13-7-14(22)10-15(23)8-13;21-13-6-12(7-14(22)9-13)16-4-5-23-20-18(16)17(10-24-20)19(26)11-2-1-3-15(25)8-11;14-9-5-8(6-10(15)7-9)11-1-3-16-13-12(11)2-4-17-13;8-6-2-4-10-7-5(6)1-3-9-7/h2-11H,1H3,(H,24,25);1-10,25H,(H,23,24);1-7H,(H,16,17);1-4H,(H,9,10).

What are the key properties of 4-chloro-1H-pyrrolo[2,3-b]pyridine;4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridine;[4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-hydroxyphenyl)methanone;[4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-methoxyphenyl)methanone?

4-chloro-1H-pyrrolo[2,3-b]pyridine;4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridine;[4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-hydroxyphenyl)methanone;[4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-methoxyphenyl)methanone has a molecular weight of 1097.48 g/mol, XLogP of 14.92, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1H-pyrrolo[2,3-b]pyridine;4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridine;[4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-hydroxyphenyl)methanone;[4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 158217940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).