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

C24H21IN6O2 — CID 159164518

IUPAC3,5-dimethyl-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-1,2-oxazole;4-(3-iodo-1H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(I)c[nH]c2c1.Cc1noc(C)c1-c1cnc2cc[nH]c2c1
InChIInChI=1S/C12H10IN3O.C12H11N3O/c1-6-11(7(2)17-16-6)8-3-10-12(15-4-8)9(13)5-14-10;1-7-12(8(2)16-15-7)9-5-11-10(14-6-9)3-4-13-11/h3-5,14H,1-2H3;3-6,13H,1-2H3
InChIKeyKKXCTXWFTFUZCX-UHFFFAOYSA-N
MW552.38 g/mol
LogP6.27
Rot. Bonds2

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

3,5-dimethyl-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-1,2-oxazole;4-(3-iodo-1H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole (PubChem CID 159164518) has the molecular formula C24H21IN6O2 and a molecular weight of 552.38 g/mol. Its IUPAC name is 3,5-dimethyl-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-1,2-oxazole;4-(3-iodo-1H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-1,2-oxazole;4-(3-iodo-1H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole
PubChem CID159164518
Molecular FormulaC24H21IN6O2
Molecular Weight552.38 g/mol
Exact Mass552.08
IUPAC Name3,5-dimethyl-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-1,2-oxazole;4-(3-iodo-1H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(I)c[nH]c2c1.Cc1noc(C)c1-c1cnc2cc[nH]c2c1
InChIInChI=1S/C12H10IN3O.C12H11N3O/c1-6-11(7(2)17-16-6)8-3-10-12(15-4-8)9(13)5-14-10;1-7-12(8(2)16-15-7)9-5-11-10(14-6-9)3-4-13-11/h3-5,14H,1-2H3;3-6,13H,1-2H3
InChIKeyKKXCTXWFTFUZCX-UHFFFAOYSA-N
XLogP6.27
TPSA109.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.38
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-1,2-oxazole;4-(3-iodo-1H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-1,2-oxazole;4-(3-iodo-1H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole (CID 159164518) is 3,5-dimethyl-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-1,2-oxazole;4-(3-iodo-1H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-1,2-oxazole;4-(3-iodo-1H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-1,2-oxazole;4-(3-iodo-1H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1cnc2c(I)c[nH]c2c1.Cc1noc(C)c1-c1cnc2cc[nH]c2c1.
What is the InChIKey of 3,5-dimethyl-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-1,2-oxazole;4-(3-iodo-1H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole?
The InChIKey is KKXCTXWFTFUZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10IN3O.C12H11N3O/c1-6-11(7(2)17-16-6)8-3-10-12(15-4-8)9(13)5-14-10;1-7-12(8(2)16-15-7)9-5-11-10(14-6-9)3-4-13-11/h3-5,14H,1-2H3;3-6,13H,1-2H3.
What are the key properties of 3,5-dimethyl-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-1,2-oxazole;4-(3-iodo-1H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole?
3,5-dimethyl-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-1,2-oxazole;4-(3-iodo-1H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole has a molecular weight of 552.38 g/mol, XLogP of 6.27, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-1,2-oxazole;4-(3-iodo-1H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 159164518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).