1-[2-hydroxyethyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-indol-1-ylpropan-2-ol

C23H30N2O5 — CID 12005933

IUPAC1-[2-hydroxyethyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-indol-1-ylpropan-2-ol
SMILESCOc1ccc(OCC(O)CN(CCO)CC(O)Cn2ccc3ccccc32)cc1
InChIInChI=1S/C23H30N2O5/c1-29-21-6-8-22(9-7-21)30-17-20(28)15-24(12-13-26)14-19(27)16-25-11-10-18-4-2-3-5-23(18)25/h2-11,19-20,26-28H,12-17H2,1H3
InChIKeyRDLCNKMHHWWUDK-UHFFFAOYSA-N
MW414.50 g/mol
LogP1.75
Rot. Bonds12

About 1-[2-hydroxyethyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-indol-1-ylpropan-2-ol

1-[2-hydroxyethyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-indol-1-ylpropan-2-ol (PubChem CID 12005933) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is 1-[2-hydroxyethyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-indol-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-[2-hydroxyethyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-indol-1-ylpropan-2-ol
PubChem CID12005933
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Name1-[2-hydroxyethyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-indol-1-ylpropan-2-ol
SMILESCOc1ccc(OCC(O)CN(CCO)CC(O)Cn2ccc3ccccc32)cc1
InChIInChI=1S/C23H30N2O5/c1-29-21-6-8-22(9-7-21)30-17-20(28)15-24(12-13-26)14-19(27)16-25-11-10-18-4-2-3-5-23(18)25/h2-11,19-20,26-28H,12-17H2,1H3
InChIKeyRDLCNKMHHWWUDK-UHFFFAOYSA-N
XLogP1.75
TPSA87.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Bucindolol
CID 51045
Benzonitrile, 2-(2-hydroxy-3-((2-(1H-indol-3-yl)-1,1-dimethylethyl)amino)propoxy)-, hydrochloride (1:1)
CID 51044
N-Methyl-5-benzyloxyindole
CID 259196
1-(4-methoxyphenyl)-1H-indole
CID 775715
N-{4-[3-(9H-carbazol-9-yl)-2-hydroxypropoxy]phenyl}acetamide
CID 3124282
1-(1H-indol-4-yloxy)-3-(2-phenylethylamino)propan-2-ol
CID 13626879
1-((1,1-dimethylethyl)((4-methylphenyl)methyl)amino)-3-(1H-indol-4-yloxy)-2-propanol
CID 129896798
methyl (2E)-2-{[1-(2-phenoxyethyl)-1H-indol-3-yl]methylidene}hydrazinecarboxylate
CID 6880792
(2RS)-1-(1H-indol-4-yloxy)-3-((2-(2-methoxyphenoxy)ethyl)amino)propan-2-ol
CID 44582475
6-Hydroxy-3-[2-methyl-2-[2-hydroxy-3-(2-cyano-4-hydroxyphenoxy)propylamino]propyl]indol
CID 550909
1-[2-(2-methoxyphenoxy)ethyl]-1H-indole-3-carbonitrile
CID 798864
methyl (2E)-2-{[1-(3-phenoxypropyl)-1H-indol-3-yl]methylidene}hydrazinecarboxylate
CID 6880318

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxyethyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-indol-1-ylpropan-2-ol?
The IUPAC name of 1-[2-hydroxyethyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-indol-1-ylpropan-2-ol (CID 12005933) is 1-[2-hydroxyethyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-indol-1-ylpropan-2-ol.
What is the SMILES notation for 1-[2-hydroxyethyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-indol-1-ylpropan-2-ol?
The canonical SMILES for 1-[2-hydroxyethyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-indol-1-ylpropan-2-ol is COc1ccc(OCC(O)CN(CCO)CC(O)Cn2ccc3ccccc32)cc1.
What is the InChIKey of 1-[2-hydroxyethyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-indol-1-ylpropan-2-ol?
The InChIKey is RDLCNKMHHWWUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-29-21-6-8-22(9-7-21)30-17-20(28)15-24(12-13-26)14-19(27)16-25-11-10-18-4-2-3-5-23(18)25/h2-11,19-20,26-28H,12-17H2,1H3.
What are the key properties of 1-[2-hydroxyethyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-indol-1-ylpropan-2-ol?
1-[2-hydroxyethyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-indol-1-ylpropan-2-ol has a molecular weight of 414.50 g/mol, XLogP of 1.75, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxyethyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-indol-1-ylpropan-2-ol is sourced from PubChem (CID 12005933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).