(1Z)-1-benzylidene-3-pyrrolidin-1-ylisoindole

C38H36N4 — CID 139114628

IUPAC(1Z)-1-benzylidene-3-pyrrolidin-1-ylisoindole
SMILESC(=C1\N=C(N2CCCC2)c2ccccc21)\c1ccccc1.C(=C1\N=C(N2CCCC2)c2ccccc21)\c1ccccc1
InChIInChI=1S/2C19H18N2/c2*1-2-8-15(9-3-1)14-18-16-10-4-5-11-17(16)19(20-18)21-12-6-7-13-21/h2*1-5,8-11,14H,6-7,12-13H2/b2*18-14-
InChIKeyZCUCKUNVWZOFJG-WRIHDIQBSA-N
MW548.73 g/mol
LogP8.08
Rot. Bonds2

About (1Z)-1-benzylidene-3-pyrrolidin-1-ylisoindole

(1Z)-1-benzylidene-3-pyrrolidin-1-ylisoindole (PubChem CID 139114628) has the molecular formula C38H36N4 and a molecular weight of 548.73 g/mol. Its IUPAC name is (1Z)-1-benzylidene-3-pyrrolidin-1-ylisoindole.

Molecular Properties

Compound Name(1Z)-1-benzylidene-3-pyrrolidin-1-ylisoindole
PubChem CID139114628
Molecular FormulaC38H36N4
Molecular Weight548.73 g/mol
Exact Mass548.29
IUPAC Name(1Z)-1-benzylidene-3-pyrrolidin-1-ylisoindole
SMILESC(=C1\N=C(N2CCCC2)c2ccccc21)\c1ccccc1.C(=C1\N=C(N2CCCC2)c2ccccc21)\c1ccccc1
InChIInChI=1S/2C19H18N2/c2*1-2-8-15(9-3-1)14-18-16-10-4-5-11-17(16)19(20-18)21-12-6-7-13-21/h2*1-5,8-11,14H,6-7,12-13H2/b2*18-14-
InChIKeyZCUCKUNVWZOFJG-WRIHDIQBSA-N
XLogP8.08
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.73
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-benzylidene-3-pyrrolidin-1-ylisoindole?
The IUPAC name of (1Z)-1-benzylidene-3-pyrrolidin-1-ylisoindole (CID 139114628) is (1Z)-1-benzylidene-3-pyrrolidin-1-ylisoindole.
What is the SMILES notation for (1Z)-1-benzylidene-3-pyrrolidin-1-ylisoindole?
The canonical SMILES for (1Z)-1-benzylidene-3-pyrrolidin-1-ylisoindole is C(=C1\N=C(N2CCCC2)c2ccccc21)\c1ccccc1.C(=C1\N=C(N2CCCC2)c2ccccc21)\c1ccccc1.
What is the InChIKey of (1Z)-1-benzylidene-3-pyrrolidin-1-ylisoindole?
The InChIKey is ZCUCKUNVWZOFJG-WRIHDIQBSA-N. The full InChI is InChI=1S/2C19H18N2/c2*1-2-8-15(9-3-1)14-18-16-10-4-5-11-17(16)19(20-18)21-12-6-7-13-21/h2*1-5,8-11,14H,6-7,12-13H2/b2*18-14-.
What are the key properties of (1Z)-1-benzylidene-3-pyrrolidin-1-ylisoindole?
(1Z)-1-benzylidene-3-pyrrolidin-1-ylisoindole has a molecular weight of 548.73 g/mol, XLogP of 8.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-benzylidene-3-pyrrolidin-1-ylisoindole is sourced from PubChem (CID 139114628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).