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

C23H20N2O2 — CID 45272590

IUPAC2-methyl-2-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoic acid
SMILESCC(C)(C(=O)O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1
InChIInChI=1S/C23H20N2O2/c1-23(2,22(26)27)18-10-8-16(9-11-18)20-14-25-21-19(20)12-17(13-24-21)15-6-4-3-5-7-15/h3-14H,1-2H3,(H,24,25)(H,26,27)
InChIKeyFHYOMNYZIGSVNX-UHFFFAOYSA-N
MW356.43 g/mol
LogP5.26
Rot. Bonds4

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

2-methyl-2-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoic acid (PubChem CID 45272590) has the molecular formula C23H20N2O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-methyl-2-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoic acid
PubChem CID45272590
Molecular FormulaC23H20N2O2
Molecular Weight356.43 g/mol
Exact Mass356.15
IUPAC Name2-methyl-2-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoic acid
SMILESCC(C)(C(=O)O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1
InChIInChI=1S/C23H20N2O2/c1-23(2,22(26)27)18-10-8-16(9-11-18)20-14-25-21-19(20)12-17(13-24-21)15-6-4-3-5-7-15/h3-14H,1-2H3,(H,24,25)(H,26,27)
InChIKeyFHYOMNYZIGSVNX-UHFFFAOYSA-N
XLogP5.26
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.43
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoic acid (CID 45272590) is 2-methyl-2-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoic acid is CC(C)(C(=O)O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1.
What is the InChIKey of 2-methyl-2-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoic acid?
The InChIKey is FHYOMNYZIGSVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2/c1-23(2,22(26)27)18-10-8-16(9-11-18)20-14-25-21-19(20)12-17(13-24-21)15-6-4-3-5-7-15/h3-14H,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 2-methyl-2-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoic acid?
2-methyl-2-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoic acid has a molecular weight of 356.43 g/mol, XLogP of 5.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoic acid is sourced from PubChem (CID 45272590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).