N-[2-(3-iodo-6-methoxypyrrolo[2,3-b]pyridin-1-yl)ethyl]acetamide

C12H14IN3O2 — CID 54581170

IUPACN-[2-(3-iodo-6-methoxypyrrolo[2,3-b]pyridin-1-yl)ethyl]acetamide
SMILESCOc1ccc2c(I)cn(CCNC(C)=O)c2n1
InChIInChI=1S/C12H14IN3O2/c1-8(17)14-5-6-16-7-10(13)9-3-4-11(18-2)15-12(9)16/h3-4,7H,5-6H2,1-2H3,(H,14,17)
InChIKeyMLYWJXPMINHYNS-UHFFFAOYSA-N
MW359.17 g/mol
LogP1.79
Rot. Bonds4

About N-[2-(3-iodo-6-methoxypyrrolo[2,3-b]pyridin-1-yl)ethyl]acetamide

N-[2-(3-iodo-6-methoxypyrrolo[2,3-b]pyridin-1-yl)ethyl]acetamide (PubChem CID 54581170) has the molecular formula C12H14IN3O2 and a molecular weight of 359.17 g/mol. Its IUPAC name is N-[2-(3-iodo-6-methoxypyrrolo[2,3-b]pyridin-1-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-[2-(3-iodo-6-methoxypyrrolo[2,3-b]pyridin-1-yl)ethyl]acetamide
PubChem CID54581170
Molecular FormulaC12H14IN3O2
Molecular Weight359.17 g/mol
Exact Mass359.01
IUPAC NameN-[2-(3-iodo-6-methoxypyrrolo[2,3-b]pyridin-1-yl)ethyl]acetamide
SMILESCOc1ccc2c(I)cn(CCNC(C)=O)c2n1
InChIInChI=1S/C12H14IN3O2/c1-8(17)14-5-6-16-7-10(13)9-3-4-11(18-2)15-12(9)16/h3-4,7H,5-6H2,1-2H3,(H,14,17)
InChIKeyMLYWJXPMINHYNS-UHFFFAOYSA-N
XLogP1.79
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-iodo-6-methoxypyrrolo[2,3-b]pyridin-1-yl)ethyl]acetamide?
The IUPAC name of N-[2-(3-iodo-6-methoxypyrrolo[2,3-b]pyridin-1-yl)ethyl]acetamide (CID 54581170) is N-[2-(3-iodo-6-methoxypyrrolo[2,3-b]pyridin-1-yl)ethyl]acetamide.
What is the SMILES notation for N-[2-(3-iodo-6-methoxypyrrolo[2,3-b]pyridin-1-yl)ethyl]acetamide?
The canonical SMILES for N-[2-(3-iodo-6-methoxypyrrolo[2,3-b]pyridin-1-yl)ethyl]acetamide is COc1ccc2c(I)cn(CCNC(C)=O)c2n1.
What is the InChIKey of N-[2-(3-iodo-6-methoxypyrrolo[2,3-b]pyridin-1-yl)ethyl]acetamide?
The InChIKey is MLYWJXPMINHYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14IN3O2/c1-8(17)14-5-6-16-7-10(13)9-3-4-11(18-2)15-12(9)16/h3-4,7H,5-6H2,1-2H3,(H,14,17).
What are the key properties of N-[2-(3-iodo-6-methoxypyrrolo[2,3-b]pyridin-1-yl)ethyl]acetamide?
N-[2-(3-iodo-6-methoxypyrrolo[2,3-b]pyridin-1-yl)ethyl]acetamide has a molecular weight of 359.17 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-iodo-6-methoxypyrrolo[2,3-b]pyridin-1-yl)ethyl]acetamide is sourced from PubChem (CID 54581170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).