2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methylamino]ethanol

C23H26N4O4 — CID 25110409

IUPAC2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methylamino]ethanol
SMILESCCOc1ccc(-c2nc(-c3ccc4[nH]cc(CNCCO)c4c3)no2)cc1OCC
InChIInChI=1S/C23H26N4O4/c1-3-29-20-8-6-16(12-21(20)30-4-2)23-26-22(27-31-23)15-5-7-19-18(11-15)17(14-25-19)13-24-9-10-28/h5-8,11-12,14,24-25,28H,3-4,9-10,13H2,1-2H3
InChIKeyPHTHPSFVPAIWBY-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.76
Rot. Bonds10

About 2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methylamino]ethanol

2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methylamino]ethanol (PubChem CID 25110409) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methylamino]ethanol
PubChem CID25110409
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methylamino]ethanol
SMILESCCOc1ccc(-c2nc(-c3ccc4[nH]cc(CNCCO)c4c3)no2)cc1OCC
InChIInChI=1S/C23H26N4O4/c1-3-29-20-8-6-16(12-21(20)30-4-2)23-26-22(27-31-23)15-5-7-19-18(11-15)17(14-25-19)13-24-9-10-28/h5-8,11-12,14,24-25,28H,3-4,9-10,13H2,1-2H3
InChIKeyPHTHPSFVPAIWBY-UHFFFAOYSA-N
XLogP3.76
TPSA105.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methylamino]ethanol?
The IUPAC name of 2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methylamino]ethanol (CID 25110409) is 2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methylamino]ethanol.
What is the SMILES notation for 2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methylamino]ethanol?
The canonical SMILES for 2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methylamino]ethanol is CCOc1ccc(-c2nc(-c3ccc4[nH]cc(CNCCO)c4c3)no2)cc1OCC.
What is the InChIKey of 2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methylamino]ethanol?
The InChIKey is PHTHPSFVPAIWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-3-29-20-8-6-16(12-21(20)30-4-2)23-26-22(27-31-23)15-5-7-19-18(11-15)17(14-25-19)13-24-9-10-28/h5-8,11-12,14,24-25,28H,3-4,9-10,13H2,1-2H3.
What are the key properties of 2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methylamino]ethanol?
2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methylamino]ethanol has a molecular weight of 422.49 g/mol, XLogP of 3.76, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methylamino]ethanol is sourced from PubChem (CID 25110409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).