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

C26H18N2O3 — CID 59812076

IUPAC4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)cc1
InChIInChI=1S/C26H18N2O3/c29-26(30)18-12-10-17(11-13-18)23-16-28-25-22(23)14-19(15-27-25)21-8-4-5-9-24(21)31-20-6-2-1-3-7-20/h1-16H,(H,27,28)(H,29,30)
InChIKeyIMHNVNMIOFDRIW-UHFFFAOYSA-N
MW406.44 g/mol
LogP6.39
Rot. Bonds5

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

4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid (PubChem CID 59812076) has the molecular formula C26H18N2O3 and a molecular weight of 406.44 g/mol. Its IUPAC name is 4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
PubChem CID59812076
Molecular FormulaC26H18N2O3
Molecular Weight406.44 g/mol
Exact Mass406.13
IUPAC Name4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)cc1
InChIInChI=1S/C26H18N2O3/c29-26(30)18-12-10-17(11-13-18)23-16-28-25-22(23)14-19(15-27-25)21-8-4-5-9-24(21)31-20-6-2-1-3-7-20/h1-16H,(H,27,28)(H,29,30)
InChIKeyIMHNVNMIOFDRIW-UHFFFAOYSA-N
XLogP6.39
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.44
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The IUPAC name of 4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid (CID 59812076) is 4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The canonical SMILES for 4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid is O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)cc1.
What is the InChIKey of 4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The InChIKey is IMHNVNMIOFDRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O3/c29-26(30)18-12-10-17(11-13-18)23-16-28-25-22(23)14-19(15-27-25)21-8-4-5-9-24(21)31-20-6-2-1-3-7-20/h1-16H,(H,27,28)(H,29,30).
What are the key properties of 4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid has a molecular weight of 406.44 g/mol, XLogP of 6.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 59812076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).