4-[3-(2,1,3-benzoxadiazol-5-yl)-1-phenylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid

C26H16N4O3 — CID 162646501

IUPAC4-[3-(2,1,3-benzoxadiazol-5-yl)-1-phenylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cnc3c(c2)c(-c2ccc4nonc4c2)cn3-c2ccccc2)cc1
InChIInChI=1S/C26H16N4O3/c31-26(32)17-8-6-16(7-9-17)19-12-21-22(18-10-11-23-24(13-18)29-33-28-23)15-30(25(21)27-14-19)20-4-2-1-3-5-20/h1-15H,(H,31,32)
InChIKeyNTBKMKPMUUGPHX-UHFFFAOYSA-N
MW432.44 g/mol
LogP5.59
Rot. Bonds4

About 4-[3-(2,1,3-benzoxadiazol-5-yl)-1-phenylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid

4-[3-(2,1,3-benzoxadiazol-5-yl)-1-phenylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid (PubChem CID 162646501) has the molecular formula C26H16N4O3 and a molecular weight of 432.44 g/mol. Its IUPAC name is 4-[3-(2,1,3-benzoxadiazol-5-yl)-1-phenylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2,1,3-benzoxadiazol-5-yl)-1-phenylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid
PubChem CID162646501
Molecular FormulaC26H16N4O3
Molecular Weight432.44 g/mol
Exact Mass432.12
IUPAC Name4-[3-(2,1,3-benzoxadiazol-5-yl)-1-phenylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cnc3c(c2)c(-c2ccc4nonc4c2)cn3-c2ccccc2)cc1
InChIInChI=1S/C26H16N4O3/c31-26(32)17-8-6-16(7-9-17)19-12-21-22(18-10-11-23-24(13-18)29-33-28-23)15-30(25(21)27-14-19)20-4-2-1-3-5-20/h1-15H,(H,31,32)
InChIKeyNTBKMKPMUUGPHX-UHFFFAOYSA-N
XLogP5.59
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.44
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,1,3-benzoxadiazol-5-yl)-1-phenylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid?
The IUPAC name of 4-[3-(2,1,3-benzoxadiazol-5-yl)-1-phenylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid (CID 162646501) is 4-[3-(2,1,3-benzoxadiazol-5-yl)-1-phenylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid.
What is the SMILES notation for 4-[3-(2,1,3-benzoxadiazol-5-yl)-1-phenylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid?
The canonical SMILES for 4-[3-(2,1,3-benzoxadiazol-5-yl)-1-phenylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid is O=C(O)c1ccc(-c2cnc3c(c2)c(-c2ccc4nonc4c2)cn3-c2ccccc2)cc1.
What is the InChIKey of 4-[3-(2,1,3-benzoxadiazol-5-yl)-1-phenylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid?
The InChIKey is NTBKMKPMUUGPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N4O3/c31-26(32)17-8-6-16(7-9-17)19-12-21-22(18-10-11-23-24(13-18)29-33-28-23)15-30(25(21)27-14-19)20-4-2-1-3-5-20/h1-15H,(H,31,32).
What are the key properties of 4-[3-(2,1,3-benzoxadiazol-5-yl)-1-phenylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid?
4-[3-(2,1,3-benzoxadiazol-5-yl)-1-phenylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid has a molecular weight of 432.44 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,1,3-benzoxadiazol-5-yl)-1-phenylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid is sourced from PubChem (CID 162646501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).