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

C25H31ClN4O4 — CID 46195601

IUPAC2-amino-2-[[5-[5-(3-chloro-4-pentoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol
SMILESCCCCCOc1ccc(-c2nc(-c3ccc4c(c3)CCN4CC(N)(CO)CO)no2)cc1Cl
InChIInChI=1S/C25H31ClN4O4/c1-2-3-4-11-33-22-8-6-19(13-20(22)26)24-28-23(29-34-24)18-5-7-21-17(12-18)9-10-30(21)14-25(27,15-31)16-32/h5-8,12-13,31-32H,2-4,9-11,14-16,27H2,1H3
InChIKeyZVUQENDTVQTNSE-UHFFFAOYSA-N
MW487.00 g/mol
LogP3.67
Rot. Bonds11

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

2-amino-2-[[5-[5-(3-chloro-4-pentoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol (PubChem CID 46195601) has the molecular formula C25H31ClN4O4 and a molecular weight of 487.00 g/mol. Its IUPAC name is 2-amino-2-[[5-[5-(3-chloro-4-pentoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[[5-[5-(3-chloro-4-pentoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol
PubChem CID46195601
Molecular FormulaC25H31ClN4O4
Molecular Weight487.00 g/mol
Exact Mass486.20
IUPAC Name2-amino-2-[[5-[5-(3-chloro-4-pentoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol
SMILESCCCCCOc1ccc(-c2nc(-c3ccc4c(c3)CCN4CC(N)(CO)CO)no2)cc1Cl
InChIInChI=1S/C25H31ClN4O4/c1-2-3-4-11-33-22-8-6-19(13-20(22)26)24-28-23(29-34-24)18-5-7-21-17(12-18)9-10-30(21)14-25(27,15-31)16-32/h5-8,12-13,31-32H,2-4,9-11,14-16,27H2,1H3
InChIKeyZVUQENDTVQTNSE-UHFFFAOYSA-N
XLogP3.67
TPSA117.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.00
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-amino-2-[[5-[5-(3-chloro-4-pentoxyphenyl)-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-[[5-[5-(3-chloro-4-pentoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[[5-[5-(3-chloro-4-pentoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol (CID 46195601) is 2-amino-2-[[5-[5-(3-chloro-4-pentoxyphenyl)-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-[[5-[5-(3-chloro-4-pentoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[[5-[5-(3-chloro-4-pentoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol is CCCCCOc1ccc(-c2nc(-c3ccc4c(c3)CCN4CC(N)(CO)CO)no2)cc1Cl.
What is the InChIKey of 2-amino-2-[[5-[5-(3-chloro-4-pentoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol?
The InChIKey is ZVUQENDTVQTNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O4/c1-2-3-4-11-33-22-8-6-19(13-20(22)26)24-28-23(29-34-24)18-5-7-21-17(12-18)9-10-30(21)14-25(27,15-31)16-32/h5-8,12-13,31-32H,2-4,9-11,14-16,27H2,1H3.
What are the key properties of 2-amino-2-[[5-[5-(3-chloro-4-pentoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol?
2-amino-2-[[5-[5-(3-chloro-4-pentoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol has a molecular weight of 487.00 g/mol, XLogP of 3.67, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[[5-[5-(3-chloro-4-pentoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol is sourced from PubChem (CID 46195601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).