2-[3-(5-fluoro-1H-inden-2-yl)phenyl]-5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C24H27FN2 — CID 158422239

IUPAC2-[3-(5-fluoro-1H-inden-2-yl)phenyl]-5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC(C)N1CC2CN(c3cccc(C4=Cc5cc(F)ccc5C4)c3)CC2C1
InChIInChI=1S/C24H27FN2/c1-16(2)26-12-21-14-27(15-22(21)13-26)24-5-3-4-17(11-24)19-8-18-6-7-23(25)10-20(18)9-19/h3-7,9-11,16,21-22H,8,12-15H2,1-2H3
InChIKeyHAPYKZOCBSJNKP-UHFFFAOYSA-N
MW362.49 g/mol
LogP4.70
Rot. Bonds3

About 2-[3-(5-fluoro-1H-inden-2-yl)phenyl]-5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

2-[3-(5-fluoro-1H-inden-2-yl)phenyl]-5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 158422239) has the molecular formula C24H27FN2 and a molecular weight of 362.49 g/mol. Its IUPAC name is 2-[3-(5-fluoro-1H-inden-2-yl)phenyl]-5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name2-[3-(5-fluoro-1H-inden-2-yl)phenyl]-5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID158422239
Molecular FormulaC24H27FN2
Molecular Weight362.49 g/mol
Exact Mass362.22
IUPAC Name2-[3-(5-fluoro-1H-inden-2-yl)phenyl]-5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC(C)N1CC2CN(c3cccc(C4=Cc5cc(F)ccc5C4)c3)CC2C1
InChIInChI=1S/C24H27FN2/c1-16(2)26-12-21-14-27(15-22(21)13-26)24-5-3-4-17(11-24)19-8-18-6-7-23(25)10-20(18)9-19/h3-7,9-11,16,21-22H,8,12-15H2,1-2H3
InChIKeyHAPYKZOCBSJNKP-UHFFFAOYSA-N
XLogP4.70
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-fluoro-1H-inden-2-yl)phenyl]-5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 2-[3-(5-fluoro-1H-inden-2-yl)phenyl]-5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 158422239) is 2-[3-(5-fluoro-1H-inden-2-yl)phenyl]-5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 2-[3-(5-fluoro-1H-inden-2-yl)phenyl]-5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 2-[3-(5-fluoro-1H-inden-2-yl)phenyl]-5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CC(C)N1CC2CN(c3cccc(C4=Cc5cc(F)ccc5C4)c3)CC2C1.
What is the InChIKey of 2-[3-(5-fluoro-1H-inden-2-yl)phenyl]-5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is HAPYKZOCBSJNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2/c1-16(2)26-12-21-14-27(15-22(21)13-26)24-5-3-4-17(11-24)19-8-18-6-7-23(25)10-20(18)9-19/h3-7,9-11,16,21-22H,8,12-15H2,1-2H3.
What are the key properties of 2-[3-(5-fluoro-1H-inden-2-yl)phenyl]-5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
2-[3-(5-fluoro-1H-inden-2-yl)phenyl]-5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 362.49 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-fluoro-1H-inden-2-yl)phenyl]-5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 158422239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).