N'-[3-[3-(cyanomethyl)-3H-indol-2-yl]pyrazin-2-yl]methanimidamide

C15H12N6 — CID 163909169

IUPACN'-[3-[3-(cyanomethyl)-3H-indol-2-yl]pyrazin-2-yl]methanimidamide
SMILESN#CCC1C(c2nccnc2/N=C/N)=Nc2ccccc21
InChIInChI=1S/C15H12N6/c16-6-5-11-10-3-1-2-4-12(10)21-13(11)14-15(20-9-17)19-8-7-18-14/h1-4,7-9,11H,5H2,(H2,17,19,20)
InChIKeyQQPDXWDULGNANU-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.23
Rot. Bonds3

About N'-[3-[3-(cyanomethyl)-3H-indol-2-yl]pyrazin-2-yl]methanimidamide

N'-[3-[3-(cyanomethyl)-3H-indol-2-yl]pyrazin-2-yl]methanimidamide (PubChem CID 163909169) has the molecular formula C15H12N6 and a molecular weight of 276.30 g/mol. Its IUPAC name is N'-[3-[3-(cyanomethyl)-3H-indol-2-yl]pyrazin-2-yl]methanimidamide.

Molecular Properties

Compound NameN'-[3-[3-(cyanomethyl)-3H-indol-2-yl]pyrazin-2-yl]methanimidamide
PubChem CID163909169
Molecular FormulaC15H12N6
Molecular Weight276.30 g/mol
Exact Mass276.11
IUPAC NameN'-[3-[3-(cyanomethyl)-3H-indol-2-yl]pyrazin-2-yl]methanimidamide
SMILESN#CCC1C(c2nccnc2/N=C/N)=Nc2ccccc21
InChIInChI=1S/C15H12N6/c16-6-5-11-10-3-1-2-4-12(10)21-13(11)14-15(20-9-17)19-8-7-18-14/h1-4,7-9,11H,5H2,(H2,17,19,20)
InChIKeyQQPDXWDULGNANU-UHFFFAOYSA-N
XLogP2.23
TPSA100.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[3-(cyanomethyl)-3H-indol-2-yl]pyrazin-2-yl]methanimidamide?
The IUPAC name of N'-[3-[3-(cyanomethyl)-3H-indol-2-yl]pyrazin-2-yl]methanimidamide (CID 163909169) is N'-[3-[3-(cyanomethyl)-3H-indol-2-yl]pyrazin-2-yl]methanimidamide.
What is the SMILES notation for N'-[3-[3-(cyanomethyl)-3H-indol-2-yl]pyrazin-2-yl]methanimidamide?
The canonical SMILES for N'-[3-[3-(cyanomethyl)-3H-indol-2-yl]pyrazin-2-yl]methanimidamide is N#CCC1C(c2nccnc2/N=C/N)=Nc2ccccc21.
What is the InChIKey of N'-[3-[3-(cyanomethyl)-3H-indol-2-yl]pyrazin-2-yl]methanimidamide?
The InChIKey is QQPDXWDULGNANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6/c16-6-5-11-10-3-1-2-4-12(10)21-13(11)14-15(20-9-17)19-8-7-18-14/h1-4,7-9,11H,5H2,(H2,17,19,20).
What are the key properties of N'-[3-[3-(cyanomethyl)-3H-indol-2-yl]pyrazin-2-yl]methanimidamide?
N'-[3-[3-(cyanomethyl)-3H-indol-2-yl]pyrazin-2-yl]methanimidamide has a molecular weight of 276.30 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[3-(cyanomethyl)-3H-indol-2-yl]pyrazin-2-yl]methanimidamide is sourced from PubChem (CID 163909169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).