4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid

C27H23N3O3 — CID 118059963

IUPAC4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn(C(C)c3ccccc3)c2c1
InChIInChI=1S/C27H23N3O3/c1-16-25(18(3)33-29-16)22-13-24-26(28-14-22)23(20-9-11-21(12-10-20)27(31)32)15-30(24)17(2)19-7-5-4-6-8-19/h4-15,17H,1-3H3,(H,31,32)
InChIKeyTZERUSRHUQEGRA-UHFFFAOYSA-N
MW437.50 g/mol
LogP6.28
Rot. Bonds5

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

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid (PubChem CID 118059963) has the molecular formula C27H23N3O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
PubChem CID118059963
Molecular FormulaC27H23N3O3
Molecular Weight437.50 g/mol
Exact Mass437.17
IUPAC Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn(C(C)c3ccccc3)c2c1
InChIInChI=1S/C27H23N3O3/c1-16-25(18(3)33-29-16)22-13-24-26(28-14-22)23(20-9-11-21(12-10-20)27(31)32)15-30(24)17(2)19-7-5-4-6-8-19/h4-15,17H,1-3H3,(H,31,32)
InChIKeyTZERUSRHUQEGRA-UHFFFAOYSA-N
XLogP6.28
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
The IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid (CID 118059963) is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid.
What is the SMILES notation for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
The canonical SMILES for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid is Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn(C(C)c3ccccc3)c2c1.
What is the InChIKey of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
The InChIKey is TZERUSRHUQEGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3/c1-16-25(18(3)33-29-16)22-13-24-26(28-14-22)23(20-9-11-21(12-10-20)27(31)32)15-30(24)17(2)19-7-5-4-6-8-19/h4-15,17H,1-3H3,(H,31,32).
What are the key properties of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid has a molecular weight of 437.50 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 118059963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).