2-[3-(aminomethyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(cyanomethyl)acetamide

C12H13N5O — CID 66413943

IUPAC2-[3-(aminomethyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(cyanomethyl)acetamide
SMILESN#CCNC(=O)Cn1cc(CN)c2cccnc21
InChIInChI=1S/C12H13N5O/c13-3-5-15-11(18)8-17-7-9(6-14)10-2-1-4-16-12(10)17/h1-2,4,7H,5-6,8,14H2,(H,15,18)
InChIKeyQALIAQYZBWEUIW-UHFFFAOYSA-N
MW243.27 g/mol
LogP0.13
Rot. Bonds4

About 2-[3-(aminomethyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(cyanomethyl)acetamide

2-[3-(aminomethyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(cyanomethyl)acetamide (PubChem CID 66413943) has the molecular formula C12H13N5O and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-[3-(aminomethyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(cyanomethyl)acetamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(cyanomethyl)acetamide
PubChem CID66413943
Molecular FormulaC12H13N5O
Molecular Weight243.27 g/mol
Exact Mass243.11
IUPAC Name2-[3-(aminomethyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(cyanomethyl)acetamide
SMILESN#CCNC(=O)Cn1cc(CN)c2cccnc21
InChIInChI=1S/C12H13N5O/c13-3-5-15-11(18)8-17-7-9(6-14)10-2-1-4-16-12(10)17/h1-2,4,7H,5-6,8,14H2,(H,15,18)
InChIKeyQALIAQYZBWEUIW-UHFFFAOYSA-N
XLogP0.13
TPSA96.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(cyanomethyl)acetamide?
The IUPAC name of 2-[3-(aminomethyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(cyanomethyl)acetamide (CID 66413943) is 2-[3-(aminomethyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(cyanomethyl)acetamide.
What is the SMILES notation for 2-[3-(aminomethyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(cyanomethyl)acetamide?
The canonical SMILES for 2-[3-(aminomethyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(cyanomethyl)acetamide is N#CCNC(=O)Cn1cc(CN)c2cccnc21.
What is the InChIKey of 2-[3-(aminomethyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(cyanomethyl)acetamide?
The InChIKey is QALIAQYZBWEUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O/c13-3-5-15-11(18)8-17-7-9(6-14)10-2-1-4-16-12(10)17/h1-2,4,7H,5-6,8,14H2,(H,15,18).
What are the key properties of 2-[3-(aminomethyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(cyanomethyl)acetamide?
2-[3-(aminomethyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(cyanomethyl)acetamide has a molecular weight of 243.27 g/mol, XLogP of 0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(cyanomethyl)acetamide is sourced from PubChem (CID 66413943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).