(2R)-1-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl-methylamino]-3-indol-1-ylpropan-2-ol

C23H30N2O4 — CID 129457750

IUPAC(2R)-1-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl-methylamino]-3-indol-1-ylpropan-2-ol
SMILESCN(Cc1ccc(OCCOCCO)cc1)C[C@@H](O)Cn1ccc2ccccc21
InChIInChI=1S/C23H30N2O4/c1-24(16-19-6-8-22(9-7-19)29-15-14-28-13-12-26)17-21(27)18-25-11-10-20-4-2-3-5-23(20)25/h2-11,21,26-27H,12-18H2,1H3/t21-/m1/s1
InChIKeyQSQQVXPOCYTQFO-OAQYLSRUSA-N
MW398.50 g/mol
LogP2.52
Rot. Bonds12

About (2R)-1-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl-methylamino]-3-indol-1-ylpropan-2-ol

(2R)-1-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl-methylamino]-3-indol-1-ylpropan-2-ol (PubChem CID 129457750) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is (2R)-1-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl-methylamino]-3-indol-1-ylpropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl-methylamino]-3-indol-1-ylpropan-2-ol
PubChem CID129457750
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name(2R)-1-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl-methylamino]-3-indol-1-ylpropan-2-ol
SMILESCN(Cc1ccc(OCCOCCO)cc1)C[C@@H](O)Cn1ccc2ccccc21
InChIInChI=1S/C23H30N2O4/c1-24(16-19-6-8-22(9-7-19)29-15-14-28-13-12-26)17-21(27)18-25-11-10-20-4-2-3-5-23(20)25/h2-11,21,26-27H,12-18H2,1H3/t21-/m1/s1
InChIKeyQSQQVXPOCYTQFO-OAQYLSRUSA-N
XLogP2.52
TPSA67.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-[[[(2R)-2-hydroxy-3-indol-1-ylpropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 129458533
2-[4-[[[(2R)-2-hydroxy-3-indol-1-ylpropyl]-methylamino]methyl]phenoxy]-1-morpholin-4-ylethanone
CID 129458218
1-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl-methylamino]-3-indol-1-ylpropan-2-ol
CID 132778798
1-(2,3-dimethylindol-1-yl)-3-[[4-(2-hydroxyethoxy)phenyl]methyl-methylamino]propan-2-ol
CID 132765696
(2R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl-methylamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
CID 129457241
1-[[4-(2-ethoxyethoxy)phenyl]methyl-methylamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
CID 132779489
(2S)-1-(2,4-dimethylphenoxy)-3-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl-methylamino]propan-2-ol
CID 129457349
(2R)-1-[[(2S)-3-butoxy-2-hydroxypropyl]-(2-hydroxyethyl)amino]-3-indol-1-ylpropan-2-ol
CID 29164290
(2S)-1-[2-hydroxyethyl-[(2S)-2-hydroxy-3-phenylmethoxypropyl]amino]-3-indol-1-ylpropan-2-ol
CID 51465834
1-[benzyl(methyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 110877486
(2R)-1-[2-hydroxyethyl-[(2S)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]-3-indol-1-ylpropan-2-ol
CID 2147945
2-[2-[(4-methoxyphenyl)methyl-methylamino]ethoxy]ethanol
CID 61417751

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl-methylamino]-3-indol-1-ylpropan-2-ol?
The IUPAC name of (2R)-1-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl-methylamino]-3-indol-1-ylpropan-2-ol (CID 129457750) is (2R)-1-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl-methylamino]-3-indol-1-ylpropan-2-ol.
What is the SMILES notation for (2R)-1-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl-methylamino]-3-indol-1-ylpropan-2-ol?
The canonical SMILES for (2R)-1-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl-methylamino]-3-indol-1-ylpropan-2-ol is CN(Cc1ccc(OCCOCCO)cc1)C[C@@H](O)Cn1ccc2ccccc21.
What is the InChIKey of (2R)-1-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl-methylamino]-3-indol-1-ylpropan-2-ol?
The InChIKey is QSQQVXPOCYTQFO-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-24(16-19-6-8-22(9-7-19)29-15-14-28-13-12-26)17-21(27)18-25-11-10-20-4-2-3-5-23(20)25/h2-11,21,26-27H,12-18H2,1H3/t21-/m1/s1.
What are the key properties of (2R)-1-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl-methylamino]-3-indol-1-ylpropan-2-ol?
(2R)-1-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl-methylamino]-3-indol-1-ylpropan-2-ol has a molecular weight of 398.50 g/mol, XLogP of 2.52, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl-methylamino]-3-indol-1-ylpropan-2-ol is sourced from PubChem (CID 129457750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).