2-amino-2-[[4-[5-(3,4-dipropoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol

C26H34N4O5 — CID 46195467

IUPAC2-amino-2-[[4-[5-(3,4-dipropoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol
SMILESCCCOc1ccc(-c2nc(-c3cccc4c3CCN4CC(N)(CO)CO)no2)cc1OCCC
InChIInChI=1S/C26H34N4O5/c1-3-12-33-22-9-8-18(14-23(22)34-13-4-2)25-28-24(29-35-25)20-6-5-7-21-19(20)10-11-30(21)15-26(27,16-31)17-32/h5-9,14,31-32H,3-4,10-13,15-17,27H2,1-2H3
InChIKeyNBOTXMJUPYPBQH-UHFFFAOYSA-N
MW482.58 g/mol
LogP3.03
Rot. Bonds12

About 2-amino-2-[[4-[5-(3,4-dipropoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol

2-amino-2-[[4-[5-(3,4-dipropoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol (PubChem CID 46195467) has the molecular formula C26H34N4O5 and a molecular weight of 482.58 g/mol. Its IUPAC name is 2-amino-2-[[4-[5-(3,4-dipropoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[[4-[5-(3,4-dipropoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol
PubChem CID46195467
Molecular FormulaC26H34N4O5
Molecular Weight482.58 g/mol
Exact Mass482.25
IUPAC Name2-amino-2-[[4-[5-(3,4-dipropoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol
SMILESCCCOc1ccc(-c2nc(-c3cccc4c3CCN4CC(N)(CO)CO)no2)cc1OCCC
InChIInChI=1S/C26H34N4O5/c1-3-12-33-22-9-8-18(14-23(22)34-13-4-2)25-28-24(29-35-25)20-6-5-7-21-19(20)10-11-30(21)15-26(27,16-31)17-32/h5-9,14,31-32H,3-4,10-13,15-17,27H2,1-2H3
InChIKeyNBOTXMJUPYPBQH-UHFFFAOYSA-N
XLogP3.03
TPSA127.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[[4-[5-(3,4-dipropoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[[4-[5-(3,4-dipropoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol (CID 46195467) is 2-amino-2-[[4-[5-(3,4-dipropoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[[4-[5-(3,4-dipropoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[[4-[5-(3,4-dipropoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol is CCCOc1ccc(-c2nc(-c3cccc4c3CCN4CC(N)(CO)CO)no2)cc1OCCC.
What is the InChIKey of 2-amino-2-[[4-[5-(3,4-dipropoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol?
The InChIKey is NBOTXMJUPYPBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O5/c1-3-12-33-22-9-8-18(14-23(22)34-13-4-2)25-28-24(29-35-25)20-6-5-7-21-19(20)10-11-30(21)15-26(27,16-31)17-32/h5-9,14,31-32H,3-4,10-13,15-17,27H2,1-2H3.
What are the key properties of 2-amino-2-[[4-[5-(3,4-dipropoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol?
2-amino-2-[[4-[5-(3,4-dipropoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol has a molecular weight of 482.58 g/mol, XLogP of 3.03, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[[4-[5-(3,4-dipropoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol is sourced from PubChem (CID 46195467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).