2,3-bis[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-ethyl-2-pyridin-2-ylpyrrolo[3,2-b]pyridin-3-yl]benzoic acid

C45H38N8O4 — CID 126722516

IUPAC2,3-bis[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-ethyl-2-pyridin-2-ylpyrrolo[3,2-b]pyridin-3-yl]benzoic acid
SMILESCCn1c(-c2ccccn2)c(-c2cccc(C(=O)O)c2-c2c(-c3ccccn3)n(CC)c3cc(-c4c(C)noc4C)cnc23)c2ncc(-c3c(C)noc3C)cc21
InChIInChI=1S/C45H38N8O4/c1-7-52-34-20-28(36-24(3)50-56-26(36)5)22-48-41(34)39(43(52)32-16-9-11-18-46-32)30-14-13-15-31(45(54)55)38(30)40-42-35(53(8-2)44(40)33-17-10-12-19-47-33)21-29(23-49-42)37-25(4)51-57-27(37)6/h9-23H,7-8H2,1-6H3,(H,54,55)
InChIKeyJDBHBXXFLNDSIX-UHFFFAOYSA-N
MW754.85 g/mol
LogP10.13
Rot. Bonds9

About 2,3-bis[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-ethyl-2-pyridin-2-ylpyrrolo[3,2-b]pyridin-3-yl]benzoic acid

2,3-bis[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-ethyl-2-pyridin-2-ylpyrrolo[3,2-b]pyridin-3-yl]benzoic acid (PubChem CID 126722516) has the molecular formula C45H38N8O4 and a molecular weight of 754.85 g/mol. Its IUPAC name is 2,3-bis[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-ethyl-2-pyridin-2-ylpyrrolo[3,2-b]pyridin-3-yl]benzoic acid.

Molecular Properties

Compound Name2,3-bis[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-ethyl-2-pyridin-2-ylpyrrolo[3,2-b]pyridin-3-yl]benzoic acid
PubChem CID126722516
Molecular FormulaC45H38N8O4
Molecular Weight754.85 g/mol
Exact Mass754.30
IUPAC Name2,3-bis[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-ethyl-2-pyridin-2-ylpyrrolo[3,2-b]pyridin-3-yl]benzoic acid
SMILESCCn1c(-c2ccccn2)c(-c2cccc(C(=O)O)c2-c2c(-c3ccccn3)n(CC)c3cc(-c4c(C)noc4C)cnc23)c2ncc(-c3c(C)noc3C)cc21
InChIInChI=1S/C45H38N8O4/c1-7-52-34-20-28(36-24(3)50-56-26(36)5)22-48-41(34)39(43(52)32-16-9-11-18-46-32)30-14-13-15-31(45(54)55)38(30)40-42-35(53(8-2)44(40)33-17-10-12-19-47-33)21-29(23-49-42)37-25(4)51-57-27(37)6/h9-23H,7-8H2,1-6H3,(H,54,55)
InChIKeyJDBHBXXFLNDSIX-UHFFFAOYSA-N
XLogP10.13
TPSA150.78 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.85
LogP ≤ 510.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-ethyl-2-pyridin-2-ylpyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
The IUPAC name of 2,3-bis[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-ethyl-2-pyridin-2-ylpyrrolo[3,2-b]pyridin-3-yl]benzoic acid (CID 126722516) is 2,3-bis[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-ethyl-2-pyridin-2-ylpyrrolo[3,2-b]pyridin-3-yl]benzoic acid.
What is the SMILES notation for 2,3-bis[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-ethyl-2-pyridin-2-ylpyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
The canonical SMILES for 2,3-bis[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-ethyl-2-pyridin-2-ylpyrrolo[3,2-b]pyridin-3-yl]benzoic acid is CCn1c(-c2ccccn2)c(-c2cccc(C(=O)O)c2-c2c(-c3ccccn3)n(CC)c3cc(-c4c(C)noc4C)cnc23)c2ncc(-c3c(C)noc3C)cc21.
What is the InChIKey of 2,3-bis[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-ethyl-2-pyridin-2-ylpyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
The InChIKey is JDBHBXXFLNDSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38N8O4/c1-7-52-34-20-28(36-24(3)50-56-26(36)5)22-48-41(34)39(43(52)32-16-9-11-18-46-32)30-14-13-15-31(45(54)55)38(30)40-42-35(53(8-2)44(40)33-17-10-12-19-47-33)21-29(23-49-42)37-25(4)51-57-27(37)6/h9-23H,7-8H2,1-6H3,(H,54,55).
What are the key properties of 2,3-bis[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-ethyl-2-pyridin-2-ylpyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
2,3-bis[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-ethyl-2-pyridin-2-ylpyrrolo[3,2-b]pyridin-3-yl]benzoic acid has a molecular weight of 754.85 g/mol, XLogP of 10.13, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-ethyl-2-pyridin-2-ylpyrrolo[3,2-b]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 126722516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).