4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid

C27H24N4O4 — CID 118059448

IUPAC4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid
SMILESCOc1cc(-c2cn(Cc3cccc(C)n3)c3cc(-c4c(C)noc4C)cnc23)ccc1C(=O)O
InChIInChI=1S/C27H24N4O4/c1-15-6-5-7-20(29-15)13-31-14-22(18-8-9-21(27(32)33)24(11-18)34-4)26-23(31)10-19(12-28-26)25-16(2)30-35-17(25)3/h5-12,14H,13H2,1-4H3,(H,32,33)
InChIKeyOCNAQRSKZPENAN-UHFFFAOYSA-N
MW468.51 g/mol
LogP5.43
Rot. Bonds6

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

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid (PubChem CID 118059448) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid
PubChem CID118059448
Molecular FormulaC27H24N4O4
Molecular Weight468.51 g/mol
Exact Mass468.18
IUPAC Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid
SMILESCOc1cc(-c2cn(Cc3cccc(C)n3)c3cc(-c4c(C)noc4C)cnc23)ccc1C(=O)O
InChIInChI=1S/C27H24N4O4/c1-15-6-5-7-20(29-15)13-31-14-22(18-8-9-21(27(32)33)24(11-18)34-4)26-23(31)10-19(12-28-26)25-16(2)30-35-17(25)3/h5-12,14H,13H2,1-4H3,(H,32,33)
InChIKeyOCNAQRSKZPENAN-UHFFFAOYSA-N
XLogP5.43
TPSA103.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid?
The IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid (CID 118059448) is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid is COc1cc(-c2cn(Cc3cccc(C)n3)c3cc(-c4c(C)noc4C)cnc23)ccc1C(=O)O.
What is the InChIKey of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid?
The InChIKey is OCNAQRSKZPENAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4/c1-15-6-5-7-20(29-15)13-31-14-22(18-8-9-21(27(32)33)24(11-18)34-4)26-23(31)10-19(12-28-26)25-16(2)30-35-17(25)3/h5-12,14H,13H2,1-4H3,(H,32,33).
What are the key properties of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid?
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid has a molecular weight of 468.51 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid is sourced from PubChem (CID 118059448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).