1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxyphenyl]ethenol

C27H29N3O4 — CID 90449035

IUPAC1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxyphenyl]ethenol
SMILESC=C(O)c1ccc(-c2cn(CC3CCOCC3)c3cc(-c4c(C)noc4C)cnc23)cc1OC
InChIInChI=1S/C27H29N3O4/c1-16-26(18(3)34-29-16)21-11-24-27(28-13-21)23(15-30(24)14-19-7-9-33-10-8-19)20-5-6-22(17(2)31)25(12-20)32-4/h5-6,11-13,15,19,31H,2,7-10,14H2,1,3-4H3
InChIKeyGGCRNYOIJNETMN-UHFFFAOYSA-N
MW459.55 g/mol
LogP5.94
Rot. Bonds6

About 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxyphenyl]ethenol

1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxyphenyl]ethenol (PubChem CID 90449035) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxyphenyl]ethenol.

Molecular Properties

Compound Name1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxyphenyl]ethenol
PubChem CID90449035
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxyphenyl]ethenol
SMILESC=C(O)c1ccc(-c2cn(CC3CCOCC3)c3cc(-c4c(C)noc4C)cnc23)cc1OC
InChIInChI=1S/C27H29N3O4/c1-16-26(18(3)34-29-16)21-11-24-27(28-13-21)23(15-30(24)14-19-7-9-33-10-8-19)20-5-6-22(17(2)31)25(12-20)32-4/h5-6,11-13,15,19,31H,2,7-10,14H2,1,3-4H3
InChIKeyGGCRNYOIJNETMN-UHFFFAOYSA-N
XLogP5.94
TPSA82.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxyphenyl]ethenol?
The IUPAC name of 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxyphenyl]ethenol (CID 90449035) is 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxyphenyl]ethenol.
What is the SMILES notation for 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxyphenyl]ethenol?
The canonical SMILES for 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxyphenyl]ethenol is C=C(O)c1ccc(-c2cn(CC3CCOCC3)c3cc(-c4c(C)noc4C)cnc23)cc1OC.
What is the InChIKey of 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxyphenyl]ethenol?
The InChIKey is GGCRNYOIJNETMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-16-26(18(3)34-29-16)21-11-24-27(28-13-21)23(15-30(24)14-19-7-9-33-10-8-19)20-5-6-22(17(2)31)25(12-20)32-4/h5-6,11-13,15,19,31H,2,7-10,14H2,1,3-4H3.
What are the key properties of 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxyphenyl]ethenol?
1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxyphenyl]ethenol has a molecular weight of 459.55 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxyphenyl]ethenol is sourced from PubChem (CID 90449035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).