3-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol

C26H28N4O — CID 70648848

About 3-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol

3-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol (PubChem CID 70648848) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol. Its IUPAC name is 3-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol.

Molecular Properties

• Compound Name: 3-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol
• PubChem CID: 70648848
• Molecular Formula: C26H28N4O
• Molecular Weight: 412.54 g/mol
• Exact Mass: 412.23
• IUPAC Name: 3-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol
• SMILES: Cc1[nH]c2ncc(-c3ccc(CN4CCN(C)CC4)cc3)cc2c1-c1cccc(O)c1
• InChI: InChI=1S/C26H28N4O/c1-18-25(21-4-3-5-23(31)14-21)24-15-22(16-27-26(24)28-18)20-8-6-19(7-9-20)17-30-12-10-29(2)11-13-30/h3-9,14-16,31H,10-13,17H2,1-2H3,(H,27,28)
• InChIKey: OHUGAVYOZJQETP-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 55.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.54
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol?

The IUPAC name of 3-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol (CID 70648848) is 3-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol.

What is the SMILES notation for 3-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol?

The canonical SMILES for 3-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol is Cc1[nH]c2ncc(-c3ccc(CN4CCN(C)CC4)cc3)cc2c1-c1cccc(O)c1.

What is the InChIKey of 3-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol?

The InChIKey is OHUGAVYOZJQETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O/c1-18-25(21-4-3-5-23(31)14-21)24-15-22(16-27-26(24)28-18)20-8-6-19(7-9-20)17-30-12-10-29(2)11-13-30/h3-9,14-16,31H,10-13,17H2,1-2H3,(H,27,28).

What are the key properties of 3-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol?

3-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol has a molecular weight of 412.54 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol is sourced from PubChem (CID 70648848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).