oxan-2-ylmethyl 2-[5-hydroxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetate

C26H27NO5 — CID 89057186

IUPACoxan-2-ylmethyl 2-[5-hydroxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetate
SMILESCc1c(CC(=O)OCC2CCCCO2)c2cc(O)ccc2n1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C26H27NO5/c1-18-22(16-26(30)32-17-21-9-5-6-14-31-21)23-15-20(28)11-12-24(23)27(18)25(29)13-10-19-7-3-2-4-8-19/h2-4,7-8,10-13,15,21,28H,5-6,9,14,16-17H2,1H3/b13-10+
InChIKeyLUQXHZXWFAXTIU-JLHYYAGUSA-N
MW433.50 g/mol
LogP4.66
Rot. Bonds6

About oxan-2-ylmethyl 2-[5-hydroxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetate

oxan-2-ylmethyl 2-[5-hydroxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetate (PubChem CID 89057186) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is oxan-2-ylmethyl 2-[5-hydroxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetate.

Molecular Properties

Compound Nameoxan-2-ylmethyl 2-[5-hydroxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetate
PubChem CID89057186
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Nameoxan-2-ylmethyl 2-[5-hydroxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetate
SMILESCc1c(CC(=O)OCC2CCCCO2)c2cc(O)ccc2n1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C26H27NO5/c1-18-22(16-26(30)32-17-21-9-5-6-14-31-21)23-15-20(28)11-12-24(23)27(18)25(29)13-10-19-7-3-2-4-8-19/h2-4,7-8,10-13,15,21,28H,5-6,9,14,16-17H2,1H3/b13-10+
InChIKeyLUQXHZXWFAXTIU-JLHYYAGUSA-N
XLogP4.66
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethyl 2-[5-hydroxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetate?
The IUPAC name of oxan-2-ylmethyl 2-[5-hydroxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetate (CID 89057186) is oxan-2-ylmethyl 2-[5-hydroxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetate.
What is the SMILES notation for oxan-2-ylmethyl 2-[5-hydroxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetate?
The canonical SMILES for oxan-2-ylmethyl 2-[5-hydroxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetate is Cc1c(CC(=O)OCC2CCCCO2)c2cc(O)ccc2n1C(=O)/C=C/c1ccccc1.
What is the InChIKey of oxan-2-ylmethyl 2-[5-hydroxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetate?
The InChIKey is LUQXHZXWFAXTIU-JLHYYAGUSA-N. The full InChI is InChI=1S/C26H27NO5/c1-18-22(16-26(30)32-17-21-9-5-6-14-31-21)23-15-20(28)11-12-24(23)27(18)25(29)13-10-19-7-3-2-4-8-19/h2-4,7-8,10-13,15,21,28H,5-6,9,14,16-17H2,1H3/b13-10+.
What are the key properties of oxan-2-ylmethyl 2-[5-hydroxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetate?
oxan-2-ylmethyl 2-[5-hydroxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetate has a molecular weight of 433.50 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl 2-[5-hydroxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetate is sourced from PubChem (CID 89057186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).