2-amino-2-[[4-[5-(3-chloro-4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]methyl]propane-1,3-diol

C22H23ClN4O4 — CID 46195317

IUPAC2-amino-2-[[4-[5-(3-chloro-4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]methyl]propane-1,3-diol
SMILESCCOc1ccc(-c2nc(-c3cccc4c3ccn4CC(N)(CO)CO)no2)cc1Cl
InChIInChI=1S/C22H23ClN4O4/c1-2-30-19-7-6-14(10-17(19)23)21-25-20(26-31-21)16-4-3-5-18-15(16)8-9-27(18)11-22(24,12-28)13-29/h3-10,28-29H,2,11-13,24H2,1H3
InChIKeyOQESLBLBBINGGW-UHFFFAOYSA-N
MW442.90 g/mol
LogP3.09
Rot. Bonds8

About 2-amino-2-[[4-[5-(3-chloro-4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]methyl]propane-1,3-diol

2-amino-2-[[4-[5-(3-chloro-4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]methyl]propane-1,3-diol (PubChem CID 46195317) has the molecular formula C22H23ClN4O4 and a molecular weight of 442.90 g/mol. Its IUPAC name is 2-amino-2-[[4-[5-(3-chloro-4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[[4-[5-(3-chloro-4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]methyl]propane-1,3-diol
PubChem CID46195317
Molecular FormulaC22H23ClN4O4
Molecular Weight442.90 g/mol
Exact Mass442.14
IUPAC Name2-amino-2-[[4-[5-(3-chloro-4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]methyl]propane-1,3-diol
SMILESCCOc1ccc(-c2nc(-c3cccc4c3ccn4CC(N)(CO)CO)no2)cc1Cl
InChIInChI=1S/C22H23ClN4O4/c1-2-30-19-7-6-14(10-17(19)23)21-25-20(26-31-21)16-4-3-5-18-15(16)8-9-27(18)11-22(24,12-28)13-29/h3-10,28-29H,2,11-13,24H2,1H3
InChIKeyOQESLBLBBINGGW-UHFFFAOYSA-N
XLogP3.09
TPSA119.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[[4-[5-(3-chloro-4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]methyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[[4-[5-(3-chloro-4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]methyl]propane-1,3-diol (CID 46195317) is 2-amino-2-[[4-[5-(3-chloro-4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]methyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[[4-[5-(3-chloro-4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]methyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[[4-[5-(3-chloro-4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]methyl]propane-1,3-diol is CCOc1ccc(-c2nc(-c3cccc4c3ccn4CC(N)(CO)CO)no2)cc1Cl.
What is the InChIKey of 2-amino-2-[[4-[5-(3-chloro-4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]methyl]propane-1,3-diol?
The InChIKey is OQESLBLBBINGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4/c1-2-30-19-7-6-14(10-17(19)23)21-25-20(26-31-21)16-4-3-5-18-15(16)8-9-27(18)11-22(24,12-28)13-29/h3-10,28-29H,2,11-13,24H2,1H3.
What are the key properties of 2-amino-2-[[4-[5-(3-chloro-4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]methyl]propane-1,3-diol?
2-amino-2-[[4-[5-(3-chloro-4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]methyl]propane-1,3-diol has a molecular weight of 442.90 g/mol, XLogP of 3.09, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[[4-[5-(3-chloro-4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]methyl]propane-1,3-diol is sourced from PubChem (CID 46195317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).