ethyl 1-hexyl-3-(6-hydroxy-1,3-benzodioxol-5-yl)-2-oxoindole-3-carboxylate

C24H27NO6 — CID 143313905

IUPACethyl 1-hexyl-3-(6-hydroxy-1,3-benzodioxol-5-yl)-2-oxoindole-3-carboxylate
SMILESCCCCCCN1C(=O)C(C(=O)OCC)(c2cc3c(cc2O)OCO3)c2ccccc21
InChIInChI=1S/C24H27NO6/c1-3-5-6-9-12-25-18-11-8-7-10-16(18)24(22(25)27,23(28)29-4-2)17-13-20-21(14-19(17)26)31-15-30-20/h7-8,10-11,13-14,26H,3-6,9,12,15H2,1-2H3
InChIKeyCGPFRSXLGYFOQT-UHFFFAOYSA-N
MW425.48 g/mol
LogP3.90
Rot. Bonds8

About ethyl 1-hexyl-3-(6-hydroxy-1,3-benzodioxol-5-yl)-2-oxoindole-3-carboxylate

ethyl 1-hexyl-3-(6-hydroxy-1,3-benzodioxol-5-yl)-2-oxoindole-3-carboxylate (PubChem CID 143313905) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is ethyl 1-hexyl-3-(6-hydroxy-1,3-benzodioxol-5-yl)-2-oxoindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-hexyl-3-(6-hydroxy-1,3-benzodioxol-5-yl)-2-oxoindole-3-carboxylate
PubChem CID143313905
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Nameethyl 1-hexyl-3-(6-hydroxy-1,3-benzodioxol-5-yl)-2-oxoindole-3-carboxylate
SMILESCCCCCCN1C(=O)C(C(=O)OCC)(c2cc3c(cc2O)OCO3)c2ccccc21
InChIInChI=1S/C24H27NO6/c1-3-5-6-9-12-25-18-11-8-7-10-16(18)24(22(25)27,23(28)29-4-2)17-13-20-21(14-19(17)26)31-15-30-20/h7-8,10-11,13-14,26H,3-6,9,12,15H2,1-2H3
InChIKeyCGPFRSXLGYFOQT-UHFFFAOYSA-N
XLogP3.90
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-hexyl-3-(6-hydroxy-1,3-benzodioxol-5-yl)-2-oxoindole-3-carboxylate?
The IUPAC name of ethyl 1-hexyl-3-(6-hydroxy-1,3-benzodioxol-5-yl)-2-oxoindole-3-carboxylate (CID 143313905) is ethyl 1-hexyl-3-(6-hydroxy-1,3-benzodioxol-5-yl)-2-oxoindole-3-carboxylate.
What is the SMILES notation for ethyl 1-hexyl-3-(6-hydroxy-1,3-benzodioxol-5-yl)-2-oxoindole-3-carboxylate?
The canonical SMILES for ethyl 1-hexyl-3-(6-hydroxy-1,3-benzodioxol-5-yl)-2-oxoindole-3-carboxylate is CCCCCCN1C(=O)C(C(=O)OCC)(c2cc3c(cc2O)OCO3)c2ccccc21.
What is the InChIKey of ethyl 1-hexyl-3-(6-hydroxy-1,3-benzodioxol-5-yl)-2-oxoindole-3-carboxylate?
The InChIKey is CGPFRSXLGYFOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO6/c1-3-5-6-9-12-25-18-11-8-7-10-16(18)24(22(25)27,23(28)29-4-2)17-13-20-21(14-19(17)26)31-15-30-20/h7-8,10-11,13-14,26H,3-6,9,12,15H2,1-2H3.
What are the key properties of ethyl 1-hexyl-3-(6-hydroxy-1,3-benzodioxol-5-yl)-2-oxoindole-3-carboxylate?
ethyl 1-hexyl-3-(6-hydroxy-1,3-benzodioxol-5-yl)-2-oxoindole-3-carboxylate has a molecular weight of 425.48 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-hexyl-3-(6-hydroxy-1,3-benzodioxol-5-yl)-2-oxoindole-3-carboxylate is sourced from PubChem (CID 143313905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).