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

C25H24N4O2 — CID 151646717

IUPAC4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
SMILESCN1CCN(c2ccc(-c3cnc4[nH]cc(-c5ccc(C(=O)O)cc5)c4c3)cc2)CC1
InChIInChI=1S/C25H24N4O2/c1-28-10-12-29(13-11-28)21-8-6-17(7-9-21)20-14-22-23(16-27-24(22)26-15-20)18-2-4-19(5-3-18)25(30)31/h2-9,14-16H,10-13H2,1H3,(H,26,27)(H,30,31)
InChIKeyQTQYPGBMVUHDFA-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.35
Rot. Bonds4

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

4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid (PubChem CID 151646717) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
PubChem CID151646717
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
SMILESCN1CCN(c2ccc(-c3cnc4[nH]cc(-c5ccc(C(=O)O)cc5)c4c3)cc2)CC1
InChIInChI=1S/C25H24N4O2/c1-28-10-12-29(13-11-28)21-8-6-17(7-9-21)20-14-22-23(16-27-24(22)26-15-20)18-2-4-19(5-3-18)25(30)31/h2-9,14-16H,10-13H2,1H3,(H,26,27)(H,30,31)
InChIKeyQTQYPGBMVUHDFA-UHFFFAOYSA-N
XLogP4.35
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid with MolForge

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Related Compounds

3-((2'-Carboxybiphenyl-4-yl)methyl)-2-cyclopropyl-7-methyl-3H-imidazo(4,5-b)pyridine
CID 131857
Gsk-650394
CID 25022668
3-({7-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}amino)benzoic acid
CID 23646627
4-{5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl}benzoic acid
CID 11544170
2-(2-methylpropyl)-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
CID 45270042
3-[4-(4-Methylpiperazin-1-Yl)phenyl]-9h-Pyrrolo[2,3-B:5,4-C']dipyridine-6-Carboxylic Acid
CID 58266559
4-(5-Pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoic acid
CID 146315981
3-{[7-(pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}benzoic acid
CID 23646643
4-[4-(4-fluorophenyl)-5-(4-pyridyl)-1H-imidazol-2-yl]benzoic acid
CID 11057468
3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
CID 11953130
4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 11953233
4-((((1H-benzo[d]imidazole-2-yl)methyl)(5,6,7,8-tetrahydroquinolin-8-yl)amino)methyl)-3-(aminomethyl)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The IUPAC name of 4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid (CID 151646717) is 4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The canonical SMILES for 4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid is CN1CCN(c2ccc(-c3cnc4[nH]cc(-c5ccc(C(=O)O)cc5)c4c3)cc2)CC1.
What is the InChIKey of 4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The InChIKey is QTQYPGBMVUHDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-28-10-12-29(13-11-28)21-8-6-17(7-9-21)20-14-22-23(16-27-24(22)26-15-20)18-2-4-19(5-3-18)25(30)31/h2-9,14-16H,10-13H2,1H3,(H,26,27)(H,30,31).
What are the key properties of 4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid has a molecular weight of 412.49 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 151646717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).