4-[[2-(2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ylidenemethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylbenzonitrile

C25H26N2O — CID 90950198

IUPAC4-[[2-(2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ylidenemethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylbenzonitrile
SMILESCc1cc(OC2c3ccccc3CC2C=C2CC3CNCC3C2)ccc1C#N
InChIInChI=1S/C25H26N2O/c1-16-8-23(7-6-19(16)13-26)28-25-20(12-18-4-2-3-5-24(18)25)9-17-10-21-14-27-15-22(21)11-17/h2-9,20-22,25,27H,10-12,14-15H2,1H3
InChIKeyGJNSVQPBEDKPQK-UHFFFAOYSA-N
MW370.50 g/mol
LogP4.71
Rot. Bonds3

About 4-[[2-(2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ylidenemethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylbenzonitrile

4-[[2-(2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ylidenemethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylbenzonitrile (PubChem CID 90950198) has the molecular formula C25H26N2O and a molecular weight of 370.50 g/mol. Its IUPAC name is 4-[[2-(2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ylidenemethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[[2-(2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ylidenemethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylbenzonitrile
PubChem CID90950198
Molecular FormulaC25H26N2O
Molecular Weight370.50 g/mol
Exact Mass370.20
IUPAC Name4-[[2-(2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ylidenemethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylbenzonitrile
SMILESCc1cc(OC2c3ccccc3CC2C=C2CC3CNCC3C2)ccc1C#N
InChIInChI=1S/C25H26N2O/c1-16-8-23(7-6-19(16)13-26)28-25-20(12-18-4-2-3-5-24(18)25)9-17-10-21-14-27-15-22(21)11-17/h2-9,20-22,25,27H,10-12,14-15H2,1H3
InChIKeyGJNSVQPBEDKPQK-UHFFFAOYSA-N
XLogP4.71
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[2-(2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ylidenemethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylbenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ylidenemethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylbenzonitrile?
The IUPAC name of 4-[[2-(2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ylidenemethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylbenzonitrile (CID 90950198) is 4-[[2-(2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ylidenemethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylbenzonitrile.
What is the SMILES notation for 4-[[2-(2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ylidenemethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylbenzonitrile?
The canonical SMILES for 4-[[2-(2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ylidenemethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylbenzonitrile is Cc1cc(OC2c3ccccc3CC2C=C2CC3CNCC3C2)ccc1C#N.
What is the InChIKey of 4-[[2-(2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ylidenemethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylbenzonitrile?
The InChIKey is GJNSVQPBEDKPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O/c1-16-8-23(7-6-19(16)13-26)28-25-20(12-18-4-2-3-5-24(18)25)9-17-10-21-14-27-15-22(21)11-17/h2-9,20-22,25,27H,10-12,14-15H2,1H3.
What are the key properties of 4-[[2-(2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ylidenemethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylbenzonitrile?
4-[[2-(2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ylidenemethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylbenzonitrile has a molecular weight of 370.50 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ylidenemethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylbenzonitrile is sourced from PubChem (CID 90950198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).