2-[4-[4-(2-aminopropan-2-yl)phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C25H19N3O5 — CID 139420991

IUPAC2-[4-[4-(2-aminopropan-2-yl)phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCC(C)(N)c1ccc(Oc2ccc(-n3c(=O)c4cc5c(=O)[nH]c(=O)c5cc4c3=O)cc2)cc1
InChIInChI=1S/C25H19N3O5/c1-25(2,26)13-3-7-15(8-4-13)33-16-9-5-14(6-10-16)28-23(31)19-11-17-18(12-20(19)24(28)32)22(30)27-21(17)29/h3-12H,26H2,1-2H3,(H,27,29,30)
InChIKeyKQEKGIJOXIGOEJ-UHFFFAOYSA-N
MW441.44 g/mol
LogP2.41
Rot. Bonds4

About 2-[4-[4-(2-aminopropan-2-yl)phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2-[4-[4-(2-aminopropan-2-yl)phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 139420991) has the molecular formula C25H19N3O5 and a molecular weight of 441.44 g/mol. Its IUPAC name is 2-[4-[4-(2-aminopropan-2-yl)phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2-[4-[4-(2-aminopropan-2-yl)phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID139420991
Molecular FormulaC25H19N3O5
Molecular Weight441.44 g/mol
Exact Mass441.13
IUPAC Name2-[4-[4-(2-aminopropan-2-yl)phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCC(C)(N)c1ccc(Oc2ccc(-n3c(=O)c4cc5c(=O)[nH]c(=O)c5cc4c3=O)cc2)cc1
InChIInChI=1S/C25H19N3O5/c1-25(2,26)13-3-7-15(8-4-13)33-16-9-5-14(6-10-16)28-23(31)19-11-17-18(12-20(19)24(28)32)22(30)27-21(17)29/h3-12H,26H2,1-2H3,(H,27,29,30)
InChIKeyKQEKGIJOXIGOEJ-UHFFFAOYSA-N
XLogP2.41
TPSA124.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-aminopropan-2-yl)phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2-[4-[4-(2-aminopropan-2-yl)phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 139420991) is 2-[4-[4-(2-aminopropan-2-yl)phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2-[4-[4-(2-aminopropan-2-yl)phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2-[4-[4-(2-aminopropan-2-yl)phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is CC(C)(N)c1ccc(Oc2ccc(-n3c(=O)c4cc5c(=O)[nH]c(=O)c5cc4c3=O)cc2)cc1.
What is the InChIKey of 2-[4-[4-(2-aminopropan-2-yl)phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is KQEKGIJOXIGOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O5/c1-25(2,26)13-3-7-15(8-4-13)33-16-9-5-14(6-10-16)28-23(31)19-11-17-18(12-20(19)24(28)32)22(30)27-21(17)29/h3-12H,26H2,1-2H3,(H,27,29,30).
What are the key properties of 2-[4-[4-(2-aminopropan-2-yl)phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2-[4-[4-(2-aminopropan-2-yl)phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 441.44 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-aminopropan-2-yl)phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 139420991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).