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

C27H18N4O4 — CID 162649527

IUPAC4-[3-(2,1,3-benzoxadiazol-5-yl)-1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]benzoic acid
SMILESCOc1ccc(-n2cc(-c3ccc4nonc4c3)c3cc(-c4ccc(C(=O)O)cc4)cnc32)cc1
InChIInChI=1S/C27H18N4O4/c1-34-21-9-7-20(8-10-21)31-15-23(18-6-11-24-25(13-18)30-35-29-24)22-12-19(14-28-26(22)31)16-2-4-17(5-3-16)27(32)33/h2-15H,1H3,(H,32,33)
InChIKeySYUMVWCJXYHAKT-UHFFFAOYSA-N
MW462.47 g/mol
LogP5.60
Rot. Bonds5

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

4-[3-(2,1,3-benzoxadiazol-5-yl)-1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]benzoic acid (PubChem CID 162649527) has the molecular formula C27H18N4O4 and a molecular weight of 462.47 g/mol. Its IUPAC name is 4-[3-(2,1,3-benzoxadiazol-5-yl)-1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2,1,3-benzoxadiazol-5-yl)-1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]benzoic acid
PubChem CID162649527
Molecular FormulaC27H18N4O4
Molecular Weight462.47 g/mol
Exact Mass462.13
IUPAC Name4-[3-(2,1,3-benzoxadiazol-5-yl)-1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]benzoic acid
SMILESCOc1ccc(-n2cc(-c3ccc4nonc4c3)c3cc(-c4ccc(C(=O)O)cc4)cnc32)cc1
InChIInChI=1S/C27H18N4O4/c1-34-21-9-7-20(8-10-21)31-15-23(18-6-11-24-25(13-18)30-35-29-24)22-12-19(14-28-26(22)31)16-2-4-17(5-3-16)27(32)33/h2-15H,1H3,(H,32,33)
InChIKeySYUMVWCJXYHAKT-UHFFFAOYSA-N
XLogP5.60
TPSA103.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.47
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,1,3-benzoxadiazol-5-yl)-1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]benzoic acid?
The IUPAC name of 4-[3-(2,1,3-benzoxadiazol-5-yl)-1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]benzoic acid (CID 162649527) is 4-[3-(2,1,3-benzoxadiazol-5-yl)-1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]benzoic acid.
What is the SMILES notation for 4-[3-(2,1,3-benzoxadiazol-5-yl)-1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]benzoic acid?
The canonical SMILES for 4-[3-(2,1,3-benzoxadiazol-5-yl)-1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]benzoic acid is COc1ccc(-n2cc(-c3ccc4nonc4c3)c3cc(-c4ccc(C(=O)O)cc4)cnc32)cc1.
What is the InChIKey of 4-[3-(2,1,3-benzoxadiazol-5-yl)-1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]benzoic acid?
The InChIKey is SYUMVWCJXYHAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N4O4/c1-34-21-9-7-20(8-10-21)31-15-23(18-6-11-24-25(13-18)30-35-29-24)22-12-19(14-28-26(22)31)16-2-4-17(5-3-16)27(32)33/h2-15H,1H3,(H,32,33).
What are the key properties of 4-[3-(2,1,3-benzoxadiazol-5-yl)-1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]benzoic acid?
4-[3-(2,1,3-benzoxadiazol-5-yl)-1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]benzoic acid has a molecular weight of 462.47 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,1,3-benzoxadiazol-5-yl)-1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]benzoic acid is sourced from PubChem (CID 162649527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).