2'-amino-4',4'-dimethoxy-2-oxospiro[1H-indole-3,6'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile

C16H13N5O3 — CID 45028352

IUPAC2'-amino-4',4'-dimethoxy-2-oxospiro[1H-indole-3,6'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
SMILESCOC1(OC)N=C(N)C2(C#N)C3(C(=O)Nc4ccccc43)C12C#N
InChIInChI=1S/C16H13N5O3/c1-23-16(24-2)14(8-18)13(7-17,11(19)21-16)15(14)9-5-3-4-6-10(9)20-12(15)22/h3-6H,1-2H3,(H2,19,21)(H,20,22)
InChIKeyWAOKYVVRYUFHJS-UHFFFAOYSA-N
MW323.31 g/mol
LogP0.23
Rot. Bonds2

About 2'-amino-4',4'-dimethoxy-2-oxospiro[1H-indole-3,6'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile

2'-amino-4',4'-dimethoxy-2-oxospiro[1H-indole-3,6'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (PubChem CID 45028352) has the molecular formula C16H13N5O3 and a molecular weight of 323.31 g/mol. Its IUPAC name is 2'-amino-4',4'-dimethoxy-2-oxospiro[1H-indole-3,6'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile.

Molecular Properties

Compound Name2'-amino-4',4'-dimethoxy-2-oxospiro[1H-indole-3,6'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
PubChem CID45028352
Molecular FormulaC16H13N5O3
Molecular Weight323.31 g/mol
Exact Mass323.10
IUPAC Name2'-amino-4',4'-dimethoxy-2-oxospiro[1H-indole-3,6'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
SMILESCOC1(OC)N=C(N)C2(C#N)C3(C(=O)Nc4ccccc43)C12C#N
InChIInChI=1S/C16H13N5O3/c1-23-16(24-2)14(8-18)13(7-17,11(19)21-16)15(14)9-5-3-4-6-10(9)20-12(15)22/h3-6H,1-2H3,(H2,19,21)(H,20,22)
InChIKeyWAOKYVVRYUFHJS-UHFFFAOYSA-N
XLogP0.23
TPSA133.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2'-amino-4',4'-dimethoxy-2-oxospiro[1H-indole-3,6'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The IUPAC name of 2'-amino-4',4'-dimethoxy-2-oxospiro[1H-indole-3,6'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (CID 45028352) is 2'-amino-4',4'-dimethoxy-2-oxospiro[1H-indole-3,6'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile.
What is the SMILES notation for 2'-amino-4',4'-dimethoxy-2-oxospiro[1H-indole-3,6'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The canonical SMILES for 2'-amino-4',4'-dimethoxy-2-oxospiro[1H-indole-3,6'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is COC1(OC)N=C(N)C2(C#N)C3(C(=O)Nc4ccccc43)C12C#N.
What is the InChIKey of 2'-amino-4',4'-dimethoxy-2-oxospiro[1H-indole-3,6'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The InChIKey is WAOKYVVRYUFHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3/c1-23-16(24-2)14(8-18)13(7-17,11(19)21-16)15(14)9-5-3-4-6-10(9)20-12(15)22/h3-6H,1-2H3,(H2,19,21)(H,20,22).
What are the key properties of 2'-amino-4',4'-dimethoxy-2-oxospiro[1H-indole-3,6'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
2'-amino-4',4'-dimethoxy-2-oxospiro[1H-indole-3,6'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile has a molecular weight of 323.31 g/mol, XLogP of 0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-amino-4',4'-dimethoxy-2-oxospiro[1H-indole-3,6'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is sourced from PubChem (CID 45028352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).