5-[(2E)-2-(cyanomethylidene)spiro[1H-indole-3,1'-cyclohexane]-5-yl]-1H-pyrrole-2-carbonitrile

C20H18N4 — CID 10087003

IUPAC5-[(2E)-2-(cyanomethylidene)spiro[1H-indole-3,1'-cyclohexane]-5-yl]-1H-pyrrole-2-carbonitrile
SMILESN#C/C=C1/Nc2ccc(-c3ccc(C#N)[nH]3)cc2C12CCCCC2
InChIInChI=1S/C20H18N4/c21-11-8-19-20(9-2-1-3-10-20)16-12-14(4-6-18(16)24-19)17-7-5-15(13-22)23-17/h4-8,12,23-24H,1-3,9-10H2/b19-8+
InChIKeyLKIIPQYVVMYDAK-UFWORHAWSA-N
MW314.39 g/mol
LogP4.59
Rot. Bonds1

About 5-[(2E)-2-(cyanomethylidene)spiro[1H-indole-3,1'-cyclohexane]-5-yl]-1H-pyrrole-2-carbonitrile

5-[(2E)-2-(cyanomethylidene)spiro[1H-indole-3,1'-cyclohexane]-5-yl]-1H-pyrrole-2-carbonitrile (PubChem CID 10087003) has the molecular formula C20H18N4 and a molecular weight of 314.39 g/mol. Its IUPAC name is 5-[(2E)-2-(cyanomethylidene)spiro[1H-indole-3,1'-cyclohexane]-5-yl]-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-[(2E)-2-(cyanomethylidene)spiro[1H-indole-3,1'-cyclohexane]-5-yl]-1H-pyrrole-2-carbonitrile
PubChem CID10087003
Molecular FormulaC20H18N4
Molecular Weight314.39 g/mol
Exact Mass314.15
IUPAC Name5-[(2E)-2-(cyanomethylidene)spiro[1H-indole-3,1'-cyclohexane]-5-yl]-1H-pyrrole-2-carbonitrile
SMILESN#C/C=C1/Nc2ccc(-c3ccc(C#N)[nH]3)cc2C12CCCCC2
InChIInChI=1S/C20H18N4/c21-11-8-19-20(9-2-1-3-10-20)16-12-14(4-6-18(16)24-19)17-7-5-15(13-22)23-17/h4-8,12,23-24H,1-3,9-10H2/b19-8+
InChIKeyLKIIPQYVVMYDAK-UFWORHAWSA-N
XLogP4.59
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-2-(cyanomethylidene)spiro[1H-indole-3,1'-cyclohexane]-5-yl]-1H-pyrrole-2-carbonitrile?
The IUPAC name of 5-[(2E)-2-(cyanomethylidene)spiro[1H-indole-3,1'-cyclohexane]-5-yl]-1H-pyrrole-2-carbonitrile (CID 10087003) is 5-[(2E)-2-(cyanomethylidene)spiro[1H-indole-3,1'-cyclohexane]-5-yl]-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 5-[(2E)-2-(cyanomethylidene)spiro[1H-indole-3,1'-cyclohexane]-5-yl]-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 5-[(2E)-2-(cyanomethylidene)spiro[1H-indole-3,1'-cyclohexane]-5-yl]-1H-pyrrole-2-carbonitrile is N#C/C=C1/Nc2ccc(-c3ccc(C#N)[nH]3)cc2C12CCCCC2.
What is the InChIKey of 5-[(2E)-2-(cyanomethylidene)spiro[1H-indole-3,1'-cyclohexane]-5-yl]-1H-pyrrole-2-carbonitrile?
The InChIKey is LKIIPQYVVMYDAK-UFWORHAWSA-N. The full InChI is InChI=1S/C20H18N4/c21-11-8-19-20(9-2-1-3-10-20)16-12-14(4-6-18(16)24-19)17-7-5-15(13-22)23-17/h4-8,12,23-24H,1-3,9-10H2/b19-8+.
What are the key properties of 5-[(2E)-2-(cyanomethylidene)spiro[1H-indole-3,1'-cyclohexane]-5-yl]-1H-pyrrole-2-carbonitrile?
5-[(2E)-2-(cyanomethylidene)spiro[1H-indole-3,1'-cyclohexane]-5-yl]-1H-pyrrole-2-carbonitrile has a molecular weight of 314.39 g/mol, XLogP of 4.59, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-2-(cyanomethylidene)spiro[1H-indole-3,1'-cyclohexane]-5-yl]-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 10087003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).