3-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzoic acid

C26H21N3O3 — CID 159415791

IUPAC3-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
SMILESCc1noc(C)c1-c1cnc2c(c1)c(-c1cccc(C(=O)O)c1)cn2Cc1ccccc1
InChIInChI=1S/C26H21N3O3/c1-16-24(17(2)32-28-16)21-12-22-23(19-9-6-10-20(11-19)26(30)31)15-29(25(22)27-13-21)14-18-7-4-3-5-8-18/h3-13,15H,14H2,1-2H3,(H,30,31)
InChIKeyLPDJNXUJQKRSMU-UHFFFAOYSA-N
MW423.47 g/mol
LogP5.72
Rot. Bonds5

About 3-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzoic acid

3-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzoic acid (PubChem CID 159415791) has the molecular formula C26H21N3O3 and a molecular weight of 423.47 g/mol. Its IUPAC name is 3-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
PubChem CID159415791
Molecular FormulaC26H21N3O3
Molecular Weight423.47 g/mol
Exact Mass423.16
IUPAC Name3-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
SMILESCc1noc(C)c1-c1cnc2c(c1)c(-c1cccc(C(=O)O)c1)cn2Cc1ccccc1
InChIInChI=1S/C26H21N3O3/c1-16-24(17(2)32-28-16)21-12-22-23(19-9-6-10-20(11-19)26(30)31)15-29(25(22)27-13-21)14-18-7-4-3-5-8-18/h3-13,15H,14H2,1-2H3,(H,30,31)
InChIKeyLPDJNXUJQKRSMU-UHFFFAOYSA-N
XLogP5.72
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.47
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The IUPAC name of 3-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzoic acid (CID 159415791) is 3-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzoic acid.
What is the SMILES notation for 3-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The canonical SMILES for 3-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzoic acid is Cc1noc(C)c1-c1cnc2c(c1)c(-c1cccc(C(=O)O)c1)cn2Cc1ccccc1.
What is the InChIKey of 3-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The InChIKey is LPDJNXUJQKRSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3/c1-16-24(17(2)32-28-16)21-12-22-23(19-9-6-10-20(11-19)26(30)31)15-29(25(22)27-13-21)14-18-7-4-3-5-8-18/h3-13,15H,14H2,1-2H3,(H,30,31).
What are the key properties of 3-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
3-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzoic acid has a molecular weight of 423.47 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 159415791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).