2-[3-[[3-[hydroxy-(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]oxy]propyl]-4,5,6,7-tetrahydroisoindole-1,3-dione

C25H31N3O4 — CID 177026527

IUPAC2-[3-[[3-[hydroxy-(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]oxy]propyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESCN1CCCC1C(O)c1c[nH]c2ccc(OCCCN3C(=O)C4=C(CCCC4)C3=O)cc12
InChIInChI=1S/C25H31N3O4/c1-27-11-4-8-22(27)23(29)20-15-26-21-10-9-16(14-19(20)21)32-13-5-12-28-24(30)17-6-2-3-7-18(17)25(28)31/h9-10,14-15,22-23,26,29H,2-8,11-13H2,1H3
InChIKeyHBWHAZLSZSWRHN-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.30
Rot. Bonds7

About 2-[3-[[3-[hydroxy-(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]oxy]propyl]-4,5,6,7-tetrahydroisoindole-1,3-dione

2-[3-[[3-[hydroxy-(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]oxy]propyl]-4,5,6,7-tetrahydroisoindole-1,3-dione (PubChem CID 177026527) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-[3-[[3-[hydroxy-(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]oxy]propyl]-4,5,6,7-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[[3-[hydroxy-(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]oxy]propyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
PubChem CID177026527
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name2-[3-[[3-[hydroxy-(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]oxy]propyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESCN1CCCC1C(O)c1c[nH]c2ccc(OCCCN3C(=O)C4=C(CCCC4)C3=O)cc12
InChIInChI=1S/C25H31N3O4/c1-27-11-4-8-22(27)23(29)20-15-26-21-10-9-16(14-19(20)21)32-13-5-12-28-24(30)17-6-2-3-7-18(17)25(28)31/h9-10,14-15,22-23,26,29H,2-8,11-13H2,1H3
InChIKeyHBWHAZLSZSWRHN-UHFFFAOYSA-N
XLogP3.30
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[[3-[hydroxy-(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]oxy]propyl]-4,5,6,7-tetrahydroisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-[hydroxy-(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]oxy]propyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[3-[[3-[hydroxy-(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]oxy]propyl]-4,5,6,7-tetrahydroisoindole-1,3-dione (CID 177026527) is 2-[3-[[3-[hydroxy-(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]oxy]propyl]-4,5,6,7-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[3-[[3-[hydroxy-(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]oxy]propyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[3-[[3-[hydroxy-(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]oxy]propyl]-4,5,6,7-tetrahydroisoindole-1,3-dione is CN1CCCC1C(O)c1c[nH]c2ccc(OCCCN3C(=O)C4=C(CCCC4)C3=O)cc12.
What is the InChIKey of 2-[3-[[3-[hydroxy-(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]oxy]propyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The InChIKey is HBWHAZLSZSWRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-27-11-4-8-22(27)23(29)20-15-26-21-10-9-16(14-19(20)21)32-13-5-12-28-24(30)17-6-2-3-7-18(17)25(28)31/h9-10,14-15,22-23,26,29H,2-8,11-13H2,1H3.
What are the key properties of 2-[3-[[3-[hydroxy-(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]oxy]propyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
2-[3-[[3-[hydroxy-(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]oxy]propyl]-4,5,6,7-tetrahydroisoindole-1,3-dione has a molecular weight of 437.54 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-[hydroxy-(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]oxy]propyl]-4,5,6,7-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 177026527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).