2-tert-butyl-1-[2-hydroxy-3-(4-octylphenoxy)propyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)indole-5-carboxylic acid

C33H43N3O5 — CID 67541870

IUPAC2-tert-butyl-1-[2-hydroxy-3-(4-octylphenoxy)propyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)indole-5-carboxylic acid
SMILESCCCCCCCCc1ccc(OCC(O)Cn2c(C(C)(C)C)c(-c3nc(C)no3)c3cc(C(=O)O)ccc32)cc1
InChIInChI=1S/C33H43N3O5/c1-6-7-8-9-10-11-12-23-13-16-26(17-14-23)40-21-25(37)20-36-28-18-15-24(32(38)39)19-27(28)29(30(36)33(3,4)5)31-34-22(2)35-41-31/h13-19,25,37H,6-12,20-21H2,1-5H3,(H,38,39)
InChIKeyIVLCDTIIGDTWKI-UHFFFAOYSA-N
MW561.72 g/mol
LogP7.34
Rot. Bonds14

About 2-tert-butyl-1-[2-hydroxy-3-(4-octylphenoxy)propyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)indole-5-carboxylic acid

2-tert-butyl-1-[2-hydroxy-3-(4-octylphenoxy)propyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)indole-5-carboxylic acid (PubChem CID 67541870) has the molecular formula C33H43N3O5 and a molecular weight of 561.72 g/mol. Its IUPAC name is 2-tert-butyl-1-[2-hydroxy-3-(4-octylphenoxy)propyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)indole-5-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-1-[2-hydroxy-3-(4-octylphenoxy)propyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)indole-5-carboxylic acid
PubChem CID67541870
Molecular FormulaC33H43N3O5
Molecular Weight561.72 g/mol
Exact Mass561.32
IUPAC Name2-tert-butyl-1-[2-hydroxy-3-(4-octylphenoxy)propyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)indole-5-carboxylic acid
SMILESCCCCCCCCc1ccc(OCC(O)Cn2c(C(C)(C)C)c(-c3nc(C)no3)c3cc(C(=O)O)ccc32)cc1
InChIInChI=1S/C33H43N3O5/c1-6-7-8-9-10-11-12-23-13-16-26(17-14-23)40-21-25(37)20-36-28-18-15-24(32(38)39)19-27(28)29(30(36)33(3,4)5)31-34-22(2)35-41-31/h13-19,25,37H,6-12,20-21H2,1-5H3,(H,38,39)
InChIKeyIVLCDTIIGDTWKI-UHFFFAOYSA-N
XLogP7.34
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.72
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-tert-butyl-1-[2-hydroxy-3-(4-octylphenoxy)propyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)indole-5-carboxylic acid?
The IUPAC name of 2-tert-butyl-1-[2-hydroxy-3-(4-octylphenoxy)propyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)indole-5-carboxylic acid (CID 67541870) is 2-tert-butyl-1-[2-hydroxy-3-(4-octylphenoxy)propyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)indole-5-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-1-[2-hydroxy-3-(4-octylphenoxy)propyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)indole-5-carboxylic acid?
The canonical SMILES for 2-tert-butyl-1-[2-hydroxy-3-(4-octylphenoxy)propyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)indole-5-carboxylic acid is CCCCCCCCc1ccc(OCC(O)Cn2c(C(C)(C)C)c(-c3nc(C)no3)c3cc(C(=O)O)ccc32)cc1.
What is the InChIKey of 2-tert-butyl-1-[2-hydroxy-3-(4-octylphenoxy)propyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)indole-5-carboxylic acid?
The InChIKey is IVLCDTIIGDTWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O5/c1-6-7-8-9-10-11-12-23-13-16-26(17-14-23)40-21-25(37)20-36-28-18-15-24(32(38)39)19-27(28)29(30(36)33(3,4)5)31-34-22(2)35-41-31/h13-19,25,37H,6-12,20-21H2,1-5H3,(H,38,39).
What are the key properties of 2-tert-butyl-1-[2-hydroxy-3-(4-octylphenoxy)propyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)indole-5-carboxylic acid?
2-tert-butyl-1-[2-hydroxy-3-(4-octylphenoxy)propyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)indole-5-carboxylic acid has a molecular weight of 561.72 g/mol, XLogP of 7.34, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-[2-hydroxy-3-(4-octylphenoxy)propyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)indole-5-carboxylic acid is sourced from PubChem (CID 67541870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).