5-bromo-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole;4-[3-iodo-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole

C59H52Br2IN13O2 — CID 167685330

About 5-bromo-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole;4-[3-iodo-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole

5-bromo-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole;4-[3-iodo-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 167685330) has the molecular formula C59H52Br2IN13O2 and a molecular weight of 1261.87 g/mol. Its IUPAC name is 5-bromo-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole;4-[3-iodo-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

• Compound Name: 5-bromo-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole;4-[3-iodo-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
• PubChem CID: 167685330
• Molecular Formula: C59H52Br2IN13O2
• Molecular Weight: 1261.87 g/mol
• Exact Mass: 1259.18
• IUPAC Name: 5-bromo-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole;4-[3-iodo-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
• SMILES: Brc1cnc2[nH]ccc2c1.C[C@@H](c1ccccn1)n1ccc2cc(Br)cnc21.Cc1noc(C)c1-c1cnc2c(c1)c(I)cn2[C@@H](C)c1ccccn1.Cc1noc(C)c1-c1cnc2c(ccn2[C@@H](C)c2ccccn2)c1
• InChI: InChI=1S/C19H17IN4O.C19H18N4O.C14H12BrN3.C7H5BrN2/c1-11-18(13(3)25-23-11)14-8-15-16(20)10-24(19(15)22-9-14)12(2)17-6-4-5-7-21-17;1-12-18(14(3)24-22-12)16-10-15-7-9-23(19(15)21-11-16)13(2)17-6-4-5-8-20-17;1-10(13-4-2-3-6-16-13)18-7-5-11-8-12(15)9-17-14(11)18;8-6-3-5-1-2-9-7(5)10-4-6/h4-10,12H,1-3H3;4-11,13H,1-3H3;2-10H,1H3;1-4H,(H,9,10)/t12-;13-;10-;/m000./s1
• InChIKey: WCZLOQNTLHRCEF-NFVXSKLZSA-N
• XLogP: 15.36
• TPSA: 172.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1261.87
LogP ≤ 5	15.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole;4-[3-iodo-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?

The IUPAC name of 5-bromo-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole;4-[3-iodo-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole (CID 167685330) is 5-bromo-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole;4-[3-iodo-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole.

What is the SMILES notation for 5-bromo-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole;4-[3-iodo-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?

The canonical SMILES for 5-bromo-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole;4-[3-iodo-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole is Brc1cnc2[nH]ccc2c1.C[C@@H](c1ccccn1)n1ccc2cc(Br)cnc21.Cc1noc(C)c1-c1cnc2c(c1)c(I)cn2[C@@H](C)c1ccccn1.Cc1noc(C)c1-c1cnc2c(ccn2[C@@H](C)c2ccccn2)c1.

What is the InChIKey of 5-bromo-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole;4-[3-iodo-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?

The InChIKey is WCZLOQNTLHRCEF-NFVXSKLZSA-N. The full InChI is InChI=1S/C19H17IN4O.C19H18N4O.C14H12BrN3.C7H5BrN2/c1-11-18(13(3)25-23-11)14-8-15-16(20)10-24(19(15)22-9-14)12(2)17-6-4-5-7-21-17;1-12-18(14(3)24-22-12)16-10-15-7-9-23(19(15)21-11-16)13(2)17-6-4-5-8-20-17;1-10(13-4-2-3-6-16-13)18-7-5-11-8-12(15)9-17-14(11)18;8-6-3-5-1-2-9-7(5)10-4-6/h4-10,12H,1-3H3;4-11,13H,1-3H3;2-10H,1H3;1-4H,(H,9,10)/t12-;13-;10-;/m000./s1.

What are the key properties of 5-bromo-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole;4-[3-iodo-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?

5-bromo-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole;4-[3-iodo-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 1261.87 g/mol, XLogP of 15.36, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole;4-[3-iodo-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 167685330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).