5-[4-(2-fluoro-2-methylpropyl)phenyl]-3-[2-(5-methylidenepyrrolidin-3-yl)ethyl]-1H-isoindole

C25H29FN2 — CID 134255155

IUPAC5-[4-(2-fluoro-2-methylpropyl)phenyl]-3-[2-(5-methylidenepyrrolidin-3-yl)ethyl]-1H-isoindole
SMILESC=C1CC(CCC2=NCc3ccc(-c4ccc(CC(C)(C)F)cc4)cc32)CN1
InChIInChI=1S/C25H29FN2/c1-17-12-19(15-27-17)6-11-24-23-13-21(9-10-22(23)16-28-24)20-7-4-18(5-8-20)14-25(2,3)26/h4-5,7-10,13,19,27H,1,6,11-12,14-16H2,2-3H3
InChIKeyZSMZPMUCEWDWPM-UHFFFAOYSA-N
MW376.52 g/mol
LogP5.85
Rot. Bonds6

About 5-[4-(2-fluoro-2-methylpropyl)phenyl]-3-[2-(5-methylidenepyrrolidin-3-yl)ethyl]-1H-isoindole

5-[4-(2-fluoro-2-methylpropyl)phenyl]-3-[2-(5-methylidenepyrrolidin-3-yl)ethyl]-1H-isoindole (PubChem CID 134255155) has the molecular formula C25H29FN2 and a molecular weight of 376.52 g/mol. Its IUPAC name is 5-[4-(2-fluoro-2-methylpropyl)phenyl]-3-[2-(5-methylidenepyrrolidin-3-yl)ethyl]-1H-isoindole.

Molecular Properties

Compound Name5-[4-(2-fluoro-2-methylpropyl)phenyl]-3-[2-(5-methylidenepyrrolidin-3-yl)ethyl]-1H-isoindole
PubChem CID134255155
Molecular FormulaC25H29FN2
Molecular Weight376.52 g/mol
Exact Mass376.23
IUPAC Name5-[4-(2-fluoro-2-methylpropyl)phenyl]-3-[2-(5-methylidenepyrrolidin-3-yl)ethyl]-1H-isoindole
SMILESC=C1CC(CCC2=NCc3ccc(-c4ccc(CC(C)(C)F)cc4)cc32)CN1
InChIInChI=1S/C25H29FN2/c1-17-12-19(15-27-17)6-11-24-23-13-21(9-10-22(23)16-28-24)20-7-4-18(5-8-20)14-25(2,3)26/h4-5,7-10,13,19,27H,1,6,11-12,14-16H2,2-3H3
InChIKeyZSMZPMUCEWDWPM-UHFFFAOYSA-N
XLogP5.85
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.52
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-fluoro-2-methylpropyl)phenyl]-3-[2-(5-methylidenepyrrolidin-3-yl)ethyl]-1H-isoindole?
The IUPAC name of 5-[4-(2-fluoro-2-methylpropyl)phenyl]-3-[2-(5-methylidenepyrrolidin-3-yl)ethyl]-1H-isoindole (CID 134255155) is 5-[4-(2-fluoro-2-methylpropyl)phenyl]-3-[2-(5-methylidenepyrrolidin-3-yl)ethyl]-1H-isoindole.
What is the SMILES notation for 5-[4-(2-fluoro-2-methylpropyl)phenyl]-3-[2-(5-methylidenepyrrolidin-3-yl)ethyl]-1H-isoindole?
The canonical SMILES for 5-[4-(2-fluoro-2-methylpropyl)phenyl]-3-[2-(5-methylidenepyrrolidin-3-yl)ethyl]-1H-isoindole is C=C1CC(CCC2=NCc3ccc(-c4ccc(CC(C)(C)F)cc4)cc32)CN1.
What is the InChIKey of 5-[4-(2-fluoro-2-methylpropyl)phenyl]-3-[2-(5-methylidenepyrrolidin-3-yl)ethyl]-1H-isoindole?
The InChIKey is ZSMZPMUCEWDWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2/c1-17-12-19(15-27-17)6-11-24-23-13-21(9-10-22(23)16-28-24)20-7-4-18(5-8-20)14-25(2,3)26/h4-5,7-10,13,19,27H,1,6,11-12,14-16H2,2-3H3.
What are the key properties of 5-[4-(2-fluoro-2-methylpropyl)phenyl]-3-[2-(5-methylidenepyrrolidin-3-yl)ethyl]-1H-isoindole?
5-[4-(2-fluoro-2-methylpropyl)phenyl]-3-[2-(5-methylidenepyrrolidin-3-yl)ethyl]-1H-isoindole has a molecular weight of 376.52 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-fluoro-2-methylpropyl)phenyl]-3-[2-(5-methylidenepyrrolidin-3-yl)ethyl]-1H-isoindole is sourced from PubChem (CID 134255155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).