(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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Related Compounds

4-benzylidene-2-piperidin-1-yl-1H-imidazol-5-one
CID 135489838
(5Z)-5-benzylidene-3-[2-[(4E)-4-benzylidene-2-(2,4-dichlorophenyl)-5-oxoimidazol-1-yl]ethyl]-2-(2,4-dichlorophenyl)imidazol-4-one
CID 6223567
2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]indene-1,3-dione
CID 47046142
(5Z)-5-benzylidene-2-phenyl-3-[4-(piperidine-1-carbonyl)phenyl]imidazol-4-one
CID 12791986
5-benzylidene-3-(4-morpholin-4-ylphenyl)-2-phenylimidazol-4-one
CID 3070689
(4Z)-4-benzylidene-5-oxo-2-phenylimidazole-1-carboxamide
CID 11543853
(5Z)-3-(2-aminoethyl)-5-[[4-[2-[4-(azetidin-1-yl)phenyl]ethynyl]phenyl]methylidene]-2-phenylimidazol-4-one
CID 155577655
(2Z,3S)-2-benzylidene-3-piperidin-1-yl-3H-inden-1-one
CID 96559884
(4Z)-4-benzylidene-2-piperazin-1-yl-1H-imidazol-5-one
CID 136619640
(5E)-5-benzylidene-2-morpholin-4-yl-3-phenylimidazol-4-one
CID 682046
(5Z)-5-[[4-[2-[4-(azetidin-1-yl)phenyl]ethynyl]phenyl]methylidene]-3-[2-(methylamino)ethyl]-2-phenylimidazol-4-one
CID 155577634
(5Z)-5-benzylidene-3-(2-methylphenyl)-2-(4-methylphenyl)imidazol-4-one
CID 6148052

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).