1-[3-[4-[[[(2R)-2-hydroxy-3-indol-1-ylpropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one

C26H33N3O3 — CID 129458533

IUPAC1-[3-[4-[[[(2R)-2-hydroxy-3-indol-1-ylpropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
SMILESCN(Cc1ccc(OCCCN2CCCC2=O)cc1)C[C@@H](O)Cn1ccc2ccccc21
InChIInChI=1S/C26H33N3O3/c1-27(19-23(30)20-29-16-13-22-6-2-3-7-25(22)29)18-21-9-11-24(12-10-21)32-17-5-15-28-14-4-8-26(28)31/h2-3,6-7,9-13,16,23,30H,4-5,8,14-15,17-20H2,1H3/t23-/m1/s1
InChIKeyUFXJRZRMRKJFRY-HSZRJFAPSA-N
MW435.57 g/mol
LogP3.53
Rot. Bonds11

About 1-[3-[4-[[[(2R)-2-hydroxy-3-indol-1-ylpropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one

1-[3-[4-[[[(2R)-2-hydroxy-3-indol-1-ylpropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one (PubChem CID 129458533) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 1-[3-[4-[[[(2R)-2-hydroxy-3-indol-1-ylpropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[4-[[[(2R)-2-hydroxy-3-indol-1-ylpropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
PubChem CID129458533
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name1-[3-[4-[[[(2R)-2-hydroxy-3-indol-1-ylpropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
SMILESCN(Cc1ccc(OCCCN2CCCC2=O)cc1)C[C@@H](O)Cn1ccc2ccccc21
InChIInChI=1S/C26H33N3O3/c1-27(19-23(30)20-29-16-13-22-6-2-3-7-25(22)29)18-21-9-11-24(12-10-21)32-17-5-15-28-14-4-8-26(28)31/h2-3,6-7,9-13,16,23,30H,4-5,8,14-15,17-20H2,1H3/t23-/m1/s1
InChIKeyUFXJRZRMRKJFRY-HSZRJFAPSA-N
XLogP3.53
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-[[[(2R)-3-(2-ethoxyphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 129457094
(2R)-1-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl-methylamino]-3-indol-1-ylpropan-2-ol
CID 129457750
1-[2-[4-[[[3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one
CID 132767291
1-[2-[4-[[[(2R)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one
CID 129456461
1-[3-[4-[[[(2S)-3-cyclohexyloxy-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 129455458
2-[4-[[[(2R)-2-hydroxy-3-indol-1-ylpropyl]-methylamino]methyl]phenoxy]-1-morpholin-4-ylethanone
CID 129458218
1-[2-[4-[[[(2R)-3-(2-ethoxyphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one
CID 129454168
1-[3-[4-[[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 129454854
1-[3-[4-[[(3-carbazol-9-yl-2-hydroxypropyl)-(2-methoxyethyl)amino]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 132780840
1-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl-methylamino]-3-indol-1-ylpropan-2-ol
CID 132778798
1-[2-[[3-(4-fluorophenoxy)-2-hydroxypropyl]-methylamino]ethyl]pyrrolidin-2-one
CID 111121945
1-[3-[4-[[(3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl)methyl-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 132779553

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[[(2R)-2-hydroxy-3-indol-1-ylpropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[4-[[[(2R)-2-hydroxy-3-indol-1-ylpropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one (CID 129458533) is 1-[3-[4-[[[(2R)-2-hydroxy-3-indol-1-ylpropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[4-[[[(2R)-2-hydroxy-3-indol-1-ylpropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[4-[[[(2R)-2-hydroxy-3-indol-1-ylpropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one is CN(Cc1ccc(OCCCN2CCCC2=O)cc1)C[C@@H](O)Cn1ccc2ccccc21.
What is the InChIKey of 1-[3-[4-[[[(2R)-2-hydroxy-3-indol-1-ylpropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one?
The InChIKey is UFXJRZRMRKJFRY-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-27(19-23(30)20-29-16-13-22-6-2-3-7-25(22)29)18-21-9-11-24(12-10-21)32-17-5-15-28-14-4-8-26(28)31/h2-3,6-7,9-13,16,23,30H,4-5,8,14-15,17-20H2,1H3/t23-/m1/s1.
What are the key properties of 1-[3-[4-[[[(2R)-2-hydroxy-3-indol-1-ylpropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one?
1-[3-[4-[[[(2R)-2-hydroxy-3-indol-1-ylpropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one has a molecular weight of 435.57 g/mol, XLogP of 3.53, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[[[(2R)-2-hydroxy-3-indol-1-ylpropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one is sourced from PubChem (CID 129458533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).