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

C23H27IN4O4 — CID 46195604

IUPAC2-amino-2-[[4-[5-(3-iodo-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol
SMILESCCCOc1ccc(-c2nc(-c3cccc4c3CCN4CC(N)(CO)CO)no2)cc1I
InChIInChI=1S/C23H27IN4O4/c1-2-10-31-20-7-6-15(11-18(20)24)22-26-21(27-32-22)17-4-3-5-19-16(17)8-9-28(19)12-23(25,13-29)14-30/h3-7,11,29-30H,2,8-10,12-14,25H2,1H3
InChIKeyVQHWECBROVWVEZ-UHFFFAOYSA-N
MW550.40 g/mol
LogP2.84
Rot. Bonds9

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

2-amino-2-[[4-[5-(3-iodo-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol (PubChem CID 46195604) has the molecular formula C23H27IN4O4 and a molecular weight of 550.40 g/mol. Its IUPAC name is 2-amino-2-[[4-[5-(3-iodo-4-propoxyphenyl)-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-iodo-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol
PubChem CID46195604
Molecular FormulaC23H27IN4O4
Molecular Weight550.40 g/mol
Exact Mass550.11
IUPAC Name2-amino-2-[[4-[5-(3-iodo-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol
SMILESCCCOc1ccc(-c2nc(-c3cccc4c3CCN4CC(N)(CO)CO)no2)cc1I
InChIInChI=1S/C23H27IN4O4/c1-2-10-31-20-7-6-15(11-18(20)24)22-26-21(27-32-22)17-4-3-5-19-16(17)8-9-28(19)12-23(25,13-29)14-30/h3-7,11,29-30H,2,8-10,12-14,25H2,1H3
InChIKeyVQHWECBROVWVEZ-UHFFFAOYSA-N
XLogP2.84
TPSA117.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.40
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-amino-2-[[4-[5-(3-iodo-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[[4-[5-(3-iodo-4-propoxyphenyl)-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-iodo-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol (CID 46195604) is 2-amino-2-[[4-[5-(3-iodo-4-propoxyphenyl)-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-iodo-4-propoxyphenyl)-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-iodo-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol is CCCOc1ccc(-c2nc(-c3cccc4c3CCN4CC(N)(CO)CO)no2)cc1I.
What is the InChIKey of 2-amino-2-[[4-[5-(3-iodo-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol?
The InChIKey is VQHWECBROVWVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27IN4O4/c1-2-10-31-20-7-6-15(11-18(20)24)22-26-21(27-32-22)17-4-3-5-19-16(17)8-9-28(19)12-23(25,13-29)14-30/h3-7,11,29-30H,2,8-10,12-14,25H2,1H3.
What are the key properties of 2-amino-2-[[4-[5-(3-iodo-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol?
2-amino-2-[[4-[5-(3-iodo-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol has a molecular weight of 550.40 g/mol, XLogP of 2.84, 9 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-iodo-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol is sourced from PubChem (CID 46195604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).