1-[2-[4-[[[3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one

C27H35N3O3 — CID 132767291

IUPAC1-[2-[4-[[[3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one
SMILESCc1c(C)n(CC(O)CN(C)Cc2ccc(OCCN3CCCC3=O)cc2)c2ccccc12
InChIInChI=1S/C27H35N3O3/c1-20-21(2)30(26-8-5-4-7-25(20)26)19-23(31)18-28(3)17-22-10-12-24(13-11-22)33-16-15-29-14-6-9-27(29)32/h4-5,7-8,10-13,23,31H,6,9,14-19H2,1-3H3
InChIKeyMLLVJLLOYGPLJY-UHFFFAOYSA-N
MW449.60 g/mol
LogP3.75
Rot. Bonds10

About 1-[2-[4-[[[3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one

1-[2-[4-[[[3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one (PubChem CID 132767291) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 1-[2-[4-[[[3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[4-[[[3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one
PubChem CID132767291
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name1-[2-[4-[[[3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one
SMILESCc1c(C)n(CC(O)CN(C)Cc2ccc(OCCN3CCCC3=O)cc2)c2ccccc12
InChIInChI=1S/C27H35N3O3/c1-20-21(2)30(26-8-5-4-7-25(20)26)19-23(31)18-28(3)17-22-10-12-24(13-11-22)33-16-15-29-14-6-9-27(29)32/h4-5,7-8,10-13,23,31H,6,9,14-19H2,1-3H3
InChIKeyMLLVJLLOYGPLJY-UHFFFAOYSA-N
XLogP3.75
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dimethylindol-1-yl)-3-[[4-(2-hydroxyethoxy)phenyl]methyl-methylamino]propan-2-ol
CID 132765696
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-[[[(2R)-2-hydroxy-3-indol-1-ylpropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 129458533
1-[2-[4-[[[(2R)-3-(2-ethoxyphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one
CID 129454168
1-[3-[4-[[(3-carbazol-9-yl-2-hydroxypropyl)-(2-methoxyethyl)amino]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 132780840
1-[3-[4-[[[(2R)-3-(2-ethoxyphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 129457094
1-[3-[4-[[[(2S)-3-cyclohexyloxy-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 129455458
1-[3-[4-[[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 129454854
1-(3-carbazol-9-yl-2-hydroxypropyl)pyrrolidin-2-one
CID 118415489
1-[2-[[3-(4-fluorophenoxy)-2-hydroxypropyl]-methylamino]ethyl]pyrrolidin-2-one
CID 111121945
1-[2-(4-phenylphenoxy)ethyl]pyrrolidin-2-one
CID 94702209
1-[2-(4-phenoxyphenoxy)ethyl]pyrrolidin-2-one
CID 94711360

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[[3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[4-[[[3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one (CID 132767291) is 1-[2-[4-[[[3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[4-[[[3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[4-[[[3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one is Cc1c(C)n(CC(O)CN(C)Cc2ccc(OCCN3CCCC3=O)cc2)c2ccccc12.
What is the InChIKey of 1-[2-[4-[[[3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one?
The InChIKey is MLLVJLLOYGPLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-20-21(2)30(26-8-5-4-7-25(20)26)19-23(31)18-28(3)17-22-10-12-24(13-11-22)33-16-15-29-14-6-9-27(29)32/h4-5,7-8,10-13,23,31H,6,9,14-19H2,1-3H3.
What are the key properties of 1-[2-[4-[[[3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one?
1-[2-[4-[[[3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one has a molecular weight of 449.60 g/mol, XLogP of 3.75, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[[3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 132767291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).