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

C24H29ClN4O4 — CID 46195602

IUPAC2-amino-2-[[5-[5-(4-butoxy-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol
SMILESCCCCOc1ccc(-c2nc(-c3ccc4c(c3)CCN4CC(N)(CO)CO)no2)cc1Cl
InChIInChI=1S/C24H29ClN4O4/c1-2-3-10-32-21-7-5-18(12-19(21)25)23-27-22(28-33-23)17-4-6-20-16(11-17)8-9-29(20)13-24(26,14-30)15-31/h4-7,11-12,30-31H,2-3,8-10,13-15,26H2,1H3
InChIKeyGLNFOJKGKLUMRG-UHFFFAOYSA-N
MW472.97 g/mol
LogP3.28
Rot. Bonds10

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

2-amino-2-[[5-[5-(4-butoxy-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol (PubChem CID 46195602) has the molecular formula C24H29ClN4O4 and a molecular weight of 472.97 g/mol. Its IUPAC name is 2-amino-2-[[5-[5-(4-butoxy-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[[5-[5-(4-butoxy-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol
PubChem CID46195602
Molecular FormulaC24H29ClN4O4
Molecular Weight472.97 g/mol
Exact Mass472.19
IUPAC Name2-amino-2-[[5-[5-(4-butoxy-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol
SMILESCCCCOc1ccc(-c2nc(-c3ccc4c(c3)CCN4CC(N)(CO)CO)no2)cc1Cl
InChIInChI=1S/C24H29ClN4O4/c1-2-3-10-32-21-7-5-18(12-19(21)25)23-27-22(28-33-23)17-4-6-20-16(11-17)8-9-29(20)13-24(26,14-30)15-31/h4-7,11-12,30-31H,2-3,8-10,13-15,26H2,1H3
InChIKeyGLNFOJKGKLUMRG-UHFFFAOYSA-N
XLogP3.28
TPSA117.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.97
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-amino-2-[[5-[5-(4-butoxy-3-chlorophenyl)-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-(4-butoxy-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol (CID 46195602) is 2-amino-2-[[5-[5-(4-butoxy-3-chlorophenyl)-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-(4-butoxy-3-chlorophenyl)-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-(4-butoxy-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol is CCCCOc1ccc(-c2nc(-c3ccc4c(c3)CCN4CC(N)(CO)CO)no2)cc1Cl.
What is the InChIKey of 2-amino-2-[[5-[5-(4-butoxy-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol?
The InChIKey is GLNFOJKGKLUMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O4/c1-2-3-10-32-21-7-5-18(12-19(21)25)23-27-22(28-33-23)17-4-6-20-16(11-17)8-9-29(20)13-24(26,14-30)15-31/h4-7,11-12,30-31H,2-3,8-10,13-15,26H2,1H3.
What are the key properties of 2-amino-2-[[5-[5-(4-butoxy-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol?
2-amino-2-[[5-[5-(4-butoxy-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol has a molecular weight of 472.97 g/mol, XLogP of 3.28, 10 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-(4-butoxy-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol is sourced from PubChem (CID 46195602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).