4-(1-benzyl-3-iodopyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole;4-[3-iodo-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

C36H30I2N8O2 — CID 126722335

IUPAC4-(1-benzyl-3-iodopyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole;4-[3-iodo-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(I)cn(Cc3ccccc3)c2c1.Cc1noc(C)c1-c1cnc2c(I)cn(Cc3ncccn3)c2c1
InChIInChI=1S/C19H16IN3O.C17H14IN5O/c1-12-18(13(2)24-22-12)15-8-17-19(21-9-15)16(20)11-23(17)10-14-6-4-3-5-7-14;1-10-16(11(2)24-22-10)12-6-14-17(21-7-12)13(18)8-23(14)9-15-19-4-3-5-20-15/h3-9,11H,10H2,1-2H3;3-8H,9H2,1-2H3
InChIKeyOJUJKJIZVNVVLZ-UHFFFAOYSA-N
MW860.50 g/mol
LogP8.71
Rot. Bonds6

About 4-(1-benzyl-3-iodopyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole;4-[3-iodo-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

4-(1-benzyl-3-iodopyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole;4-[3-iodo-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 126722335) has the molecular formula C36H30I2N8O2 and a molecular weight of 860.50 g/mol. Its IUPAC name is 4-(1-benzyl-3-iodopyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole;4-[3-iodo-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-(1-benzyl-3-iodopyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole;4-[3-iodo-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID126722335
Molecular FormulaC36H30I2N8O2
Molecular Weight860.50 g/mol
Exact Mass860.06
IUPAC Name4-(1-benzyl-3-iodopyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole;4-[3-iodo-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(I)cn(Cc3ccccc3)c2c1.Cc1noc(C)c1-c1cnc2c(I)cn(Cc3ncccn3)c2c1
InChIInChI=1S/C19H16IN3O.C17H14IN5O/c1-12-18(13(2)24-22-12)15-8-17-19(21-9-15)16(20)11-23(17)10-14-6-4-3-5-7-14;1-10-16(11(2)24-22-10)12-6-14-17(21-7-12)13(18)8-23(14)9-15-19-4-3-5-20-15/h3-9,11H,10H2,1-2H3;3-8H,9H2,1-2H3
InChIKeyOJUJKJIZVNVVLZ-UHFFFAOYSA-N
XLogP8.71
TPSA113.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.50
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzyl-3-iodopyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole;4-[3-iodo-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-(1-benzyl-3-iodopyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole;4-[3-iodo-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 126722335) is 4-(1-benzyl-3-iodopyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole;4-[3-iodo-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-(1-benzyl-3-iodopyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole;4-[3-iodo-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-(1-benzyl-3-iodopyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole;4-[3-iodo-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1cnc2c(I)cn(Cc3ccccc3)c2c1.Cc1noc(C)c1-c1cnc2c(I)cn(Cc3ncccn3)c2c1.
What is the InChIKey of 4-(1-benzyl-3-iodopyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole;4-[3-iodo-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is OJUJKJIZVNVVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16IN3O.C17H14IN5O/c1-12-18(13(2)24-22-12)15-8-17-19(21-9-15)16(20)11-23(17)10-14-6-4-3-5-7-14;1-10-16(11(2)24-22-10)12-6-14-17(21-7-12)13(18)8-23(14)9-15-19-4-3-5-20-15/h3-9,11H,10H2,1-2H3;3-8H,9H2,1-2H3.
What are the key properties of 4-(1-benzyl-3-iodopyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole;4-[3-iodo-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
4-(1-benzyl-3-iodopyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole;4-[3-iodo-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 860.50 g/mol, XLogP of 8.71, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzyl-3-iodopyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole;4-[3-iodo-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 126722335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).