2-(1-bromonaphthalen-2-yl)oxy-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C24H20BrN3O2 — CID 37027726

About 2-(1-bromonaphthalen-2-yl)oxy-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

2-(1-bromonaphthalen-2-yl)oxy-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 37027726) has the molecular formula C24H20BrN3O2 and a molecular weight of 462.35 g/mol. Its IUPAC name is 2-(1-bromonaphthalen-2-yl)oxy-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(1-bromonaphthalen-2-yl)oxy-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
• PubChem CID: 37027726
• Molecular Formula: C24H20BrN3O2
• Molecular Weight: 462.35 g/mol
• Exact Mass: 461.07
• IUPAC Name: 2-(1-bromonaphthalen-2-yl)oxy-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
• SMILES: O=C(COc1ccc2ccccc2c1Br)N1CC=C(c2c[nH]c3ncccc23)CC1
• InChI: InChI=1S/C24H20BrN3O2/c25-23-18-5-2-1-4-16(18)7-8-21(23)30-15-22(29)28-12-9-17(10-13-28)20-14-27-24-19(20)6-3-11-26-24/h1-9,11,14H,10,12-13,15H2,(H,26,27)
• InChIKey: YMARWYSDKUNFAZ-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.35
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromonaphthalen-2-yl)oxy-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The IUPAC name of 2-(1-bromonaphthalen-2-yl)oxy-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 37027726) is 2-(1-bromonaphthalen-2-yl)oxy-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

What is the SMILES notation for 2-(1-bromonaphthalen-2-yl)oxy-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The canonical SMILES for 2-(1-bromonaphthalen-2-yl)oxy-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is O=C(COc1ccc2ccccc2c1Br)N1CC=C(c2c[nH]c3ncccc23)CC1.

What is the InChIKey of 2-(1-bromonaphthalen-2-yl)oxy-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The InChIKey is YMARWYSDKUNFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O2/c25-23-18-5-2-1-4-16(18)7-8-21(23)30-15-22(29)28-12-9-17(10-13-28)20-14-27-24-19(20)6-3-11-26-24/h1-9,11,14H,10,12-13,15H2,(H,26,27).

What are the key properties of 2-(1-bromonaphthalen-2-yl)oxy-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

2-(1-bromonaphthalen-2-yl)oxy-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 462.35 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-bromonaphthalen-2-yl)oxy-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 37027726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).