4-[2-[[(3E)-3-methoxyimino-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile

C20H18N6O2 — CID 23517099

IUPAC4-[2-[[(3E)-3-methoxyimino-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile
SMILESCO/N=C1/C(=O)N(Cc2nc3ccccc3n2CCCC#N)c2ncccc21
InChIInChI=1S/C20H18N6O2/c1-28-24-18-14-7-6-11-22-19(14)26(20(18)27)13-17-23-15-8-2-3-9-16(15)25(17)12-5-4-10-21/h2-3,6-9,11H,4-5,12-13H2,1H3/b24-18+
InChIKeyZEJXRDWOQCJRJI-HKOYGPOVSA-N
MW374.40 g/mol
LogP2.63
Rot. Bonds6

About 4-[2-[[(3E)-3-methoxyimino-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile

4-[2-[[(3E)-3-methoxyimino-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile (PubChem CID 23517099) has the molecular formula C20H18N6O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is 4-[2-[[(3E)-3-methoxyimino-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[2-[[(3E)-3-methoxyimino-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile
PubChem CID23517099
Molecular FormulaC20H18N6O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC Name4-[2-[[(3E)-3-methoxyimino-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile
SMILESCO/N=C1/C(=O)N(Cc2nc3ccccc3n2CCCC#N)c2ncccc21
InChIInChI=1S/C20H18N6O2/c1-28-24-18-14-7-6-11-22-19(14)26(20(18)27)13-17-23-15-8-2-3-9-16(15)25(17)12-5-4-10-21/h2-3,6-9,11H,4-5,12-13H2,1H3/b24-18+
InChIKeyZEJXRDWOQCJRJI-HKOYGPOVSA-N
XLogP2.63
TPSA96.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(3E)-3-methoxyimino-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile?
The IUPAC name of 4-[2-[[(3E)-3-methoxyimino-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile (CID 23517099) is 4-[2-[[(3E)-3-methoxyimino-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile.
What is the SMILES notation for 4-[2-[[(3E)-3-methoxyimino-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile?
The canonical SMILES for 4-[2-[[(3E)-3-methoxyimino-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile is CO/N=C1/C(=O)N(Cc2nc3ccccc3n2CCCC#N)c2ncccc21.
What is the InChIKey of 4-[2-[[(3E)-3-methoxyimino-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile?
The InChIKey is ZEJXRDWOQCJRJI-HKOYGPOVSA-N. The full InChI is InChI=1S/C20H18N6O2/c1-28-24-18-14-7-6-11-22-19(14)26(20(18)27)13-17-23-15-8-2-3-9-16(15)25(17)12-5-4-10-21/h2-3,6-9,11H,4-5,12-13H2,1H3/b24-18+.
What are the key properties of 4-[2-[[(3E)-3-methoxyimino-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile?
4-[2-[[(3E)-3-methoxyimino-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile has a molecular weight of 374.40 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(3E)-3-methoxyimino-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile is sourced from PubChem (CID 23517099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).