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

C26H26N6 — CID 162643997

IUPAC3-(3H-benzimidazol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6nc[nH]c6c5)c4c3)cc2)CC1
InChIInChI=1S/C26H26N6/c1-31-8-10-32(11-9-31)16-18-2-4-19(5-3-18)21-12-22-23(15-28-26(22)27-14-21)20-6-7-24-25(13-20)30-17-29-24/h2-7,12-15,17H,8-11,16H2,1H3,(H,27,28)(H,29,30)
InChIKeyPJMIBPPNVCETDA-UHFFFAOYSA-N
MW422.54 g/mol
LogP4.52
Rot. Bonds4

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

3-(3H-benzimidazol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 162643997) has the molecular formula C26H26N6 and a molecular weight of 422.54 g/mol. Its IUPAC name is 3-(3H-benzimidazol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(3H-benzimidazol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID162643997
Molecular FormulaC26H26N6
Molecular Weight422.54 g/mol
Exact Mass422.22
IUPAC Name3-(3H-benzimidazol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6nc[nH]c6c5)c4c3)cc2)CC1
InChIInChI=1S/C26H26N6/c1-31-8-10-32(11-9-31)16-18-2-4-19(5-3-18)21-12-22-23(15-28-26(22)27-14-21)20-6-7-24-25(13-20)30-17-29-24/h2-7,12-15,17H,8-11,16H2,1H3,(H,27,28)(H,29,30)
InChIKeyPJMIBPPNVCETDA-UHFFFAOYSA-N
XLogP4.52
TPSA63.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3H-benzimidazol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(3H-benzimidazol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine (CID 162643997) is 3-(3H-benzimidazol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(3H-benzimidazol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(3H-benzimidazol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine is CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6nc[nH]c6c5)c4c3)cc2)CC1.
What is the InChIKey of 3-(3H-benzimidazol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is PJMIBPPNVCETDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6/c1-31-8-10-32(11-9-31)16-18-2-4-19(5-3-18)21-12-22-23(15-28-26(22)27-14-21)20-6-7-24-25(13-20)30-17-29-24/h2-7,12-15,17H,8-11,16H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 3-(3H-benzimidazol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine?
3-(3H-benzimidazol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 422.54 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-benzimidazol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 162643997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).