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

C26H28N4O — CID 70648848

IUPAC3-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol
SMILESCc1[nH]c2ncc(-c3ccc(CN4CCN(C)CC4)cc3)cc2c1-c1cccc(O)c1
InChIInChI=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)
InChIKeyOHUGAVYOZJQETP-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.66
Rot. Bonds4

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 Name3-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol
PubChem CID70648848
Molecular FormulaC26H28N4O
Molecular Weight412.54 g/mol
Exact Mass412.23
IUPAC Name3-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol
SMILESCc1[nH]c2ncc(-c3ccc(CN4CCN(C)CC4)cc3)cc2c1-c1cccc(O)c1
InChIInChI=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)
InChIKeyOHUGAVYOZJQETP-UHFFFAOYSA-N
XLogP4.66
TPSA55.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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).