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

C29H33N3O3 — CID 90449042

IUPAC1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxyphenyl]ethenol
SMILESC=C(O)c1ccc(-c2cn(CC3(C)CCCCC3)c3cc(-c4c(C)noc4C)cnc23)cc1OC
InChIInChI=1S/C29H33N3O3/c1-18-27(20(3)35-31-18)22-13-25-28(30-15-22)24(16-32(25)17-29(4)11-7-6-8-12-29)21-9-10-23(19(2)33)26(14-21)34-5/h9-10,13-16,33H,2,6-8,11-12,17H2,1,3-5H3
InChIKeyRDUBMWUAYDGSRP-UHFFFAOYSA-N
MW471.60 g/mol
LogP7.48
Rot. Bonds6

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

1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxyphenyl]ethenol (PubChem CID 90449042) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]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-[(1-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxyphenyl]ethenol
PubChem CID90449042
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxyphenyl]ethenol
SMILESC=C(O)c1ccc(-c2cn(CC3(C)CCCCC3)c3cc(-c4c(C)noc4C)cnc23)cc1OC
InChIInChI=1S/C29H33N3O3/c1-18-27(20(3)35-31-18)22-13-25-28(30-15-22)24(16-32(25)17-29(4)11-7-6-8-12-29)21-9-10-23(19(2)33)26(14-21)34-5/h9-10,13-16,33H,2,6-8,11-12,17H2,1,3-5H3
InChIKeyRDUBMWUAYDGSRP-UHFFFAOYSA-N
XLogP7.48
TPSA73.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(1-methylcyclohexyl)methyl]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-[(1-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxyphenyl]ethenol (CID 90449042) is 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]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-[(1-methylcyclohexyl)methyl]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-[(1-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxyphenyl]ethenol is C=C(O)c1ccc(-c2cn(CC3(C)CCCCC3)c3cc(-c4c(C)noc4C)cnc23)cc1OC.
What is the InChIKey of 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxyphenyl]ethenol?
The InChIKey is RDUBMWUAYDGSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-18-27(20(3)35-31-18)22-13-25-28(30-15-22)24(16-32(25)17-29(4)11-7-6-8-12-29)21-9-10-23(19(2)33)26(14-21)34-5/h9-10,13-16,33H,2,6-8,11-12,17H2,1,3-5H3.
What are the key properties of 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxyphenyl]ethenol?
1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxyphenyl]ethenol has a molecular weight of 471.60 g/mol, XLogP of 7.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxyphenyl]ethenol is sourced from PubChem (CID 90449042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).