[(2S,4S,5R)-4,5-di(propanoyloxy)oxan-2-yl] (E)-3-(1H-indol-3-yl)prop-2-enoate

C22H25NO7 — CID 162466294

IUPAC[(2S,4S,5R)-4,5-di(propanoyloxy)oxan-2-yl] (E)-3-(1H-indol-3-yl)prop-2-enoate
SMILESCCC(=O)O[C@H]1C[C@H](OC(=O)/C=C/c2c[nH]c3ccccc23)OC[C@H]1OC(=O)CC
InChIInChI=1S/C22H25NO7/c1-3-19(24)28-17-11-22(27-13-18(17)29-20(25)4-2)30-21(26)10-9-14-12-23-16-8-6-5-7-15(14)16/h5-10,12,17-18,22-23H,3-4,11,13H2,1-2H3/b10-9+/t17-,18+,22-/m0/s1
InChIKeyBCJKLCYKQDKMGC-MYZOARMXSA-N
MW415.44 g/mol
LogP3.11
Rot. Bonds7

About [(2S,4S,5R)-4,5-di(propanoyloxy)oxan-2-yl] (E)-3-(1H-indol-3-yl)prop-2-enoate

[(2S,4S,5R)-4,5-di(propanoyloxy)oxan-2-yl] (E)-3-(1H-indol-3-yl)prop-2-enoate (PubChem CID 162466294) has the molecular formula C22H25NO7 and a molecular weight of 415.44 g/mol. Its IUPAC name is [(2S,4S,5R)-4,5-di(propanoyloxy)oxan-2-yl] (E)-3-(1H-indol-3-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2S,4S,5R)-4,5-di(propanoyloxy)oxan-2-yl] (E)-3-(1H-indol-3-yl)prop-2-enoate
PubChem CID162466294
Molecular FormulaC22H25NO7
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Name[(2S,4S,5R)-4,5-di(propanoyloxy)oxan-2-yl] (E)-3-(1H-indol-3-yl)prop-2-enoate
SMILESCCC(=O)O[C@H]1C[C@H](OC(=O)/C=C/c2c[nH]c3ccccc23)OC[C@H]1OC(=O)CC
InChIInChI=1S/C22H25NO7/c1-3-19(24)28-17-11-22(27-13-18(17)29-20(25)4-2)30-21(26)10-9-14-12-23-16-8-6-5-7-15(14)16/h5-10,12,17-18,22-23H,3-4,11,13H2,1-2H3/b10-9+/t17-,18+,22-/m0/s1
InChIKeyBCJKLCYKQDKMGC-MYZOARMXSA-N
XLogP3.11
TPSA103.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-3-(1H-indol-3-yl)prop-2-enoate
CID 146662864
[(2S,4R,5S)-2,5-di(propanoyloxy)oxan-4-yl] propanoate
CID 162450779
3-(1H-indol-3-yl)prop-2-enamide;propanoic acid
CID 174449864
[(4S,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl] 3-(1H-indol-3-yl)propanoate
CID 163893061
[(2S,3R,4R,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl] 3-(1H-indol-3-yl)propanoate
CID 146662879
2-(1H-indol-3-yl)ethenyl 3-(1H-indol-3-yl)prop-2-enoate
CID 163135142
[(3aR,6aR)-6-[2-(1H-indol-3-yl)acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(1H-indol-3-yl)acetate
CID 142492744
2-(4-methylmorpholin-4-ium-4-yl)ethyl (E)-3-(1H-indol-3-yl)prop-2-enoate iodide
CID 6447070
[(4R,5R)-2-(2-acetylphenoxy)-5-propanoyloxyoxan-4-yl] propanoate;propanoic acid
CID 142492729
(E)-but-2-enedioyl dichloride;ethyl (E)-4-chloro-4-oxobut-2-enoate;(E)-3-(1H-indol-3-yl)prop-2-enoyl chloride;(E)-3-phenylprop-2-enoyl chloride;prop-2-ynoyl chloride
CID 162265970
2-[(2S,4R,5S)-4,5-di(propanoyloxy)oxan-2-yl]oxybenzoic acid;molecular hydrogen;propanoic acid
CID 153373280
(E)-3-(1H-indol-3-yl)-1-naphthalen-1-ylprop-2-en-1-one
CID 6249312

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-4,5-di(propanoyloxy)oxan-2-yl] (E)-3-(1H-indol-3-yl)prop-2-enoate?
The IUPAC name of [(2S,4S,5R)-4,5-di(propanoyloxy)oxan-2-yl] (E)-3-(1H-indol-3-yl)prop-2-enoate (CID 162466294) is [(2S,4S,5R)-4,5-di(propanoyloxy)oxan-2-yl] (E)-3-(1H-indol-3-yl)prop-2-enoate.
What is the SMILES notation for [(2S,4S,5R)-4,5-di(propanoyloxy)oxan-2-yl] (E)-3-(1H-indol-3-yl)prop-2-enoate?
The canonical SMILES for [(2S,4S,5R)-4,5-di(propanoyloxy)oxan-2-yl] (E)-3-(1H-indol-3-yl)prop-2-enoate is CCC(=O)O[C@H]1C[C@H](OC(=O)/C=C/c2c[nH]c3ccccc23)OC[C@H]1OC(=O)CC.
What is the InChIKey of [(2S,4S,5R)-4,5-di(propanoyloxy)oxan-2-yl] (E)-3-(1H-indol-3-yl)prop-2-enoate?
The InChIKey is BCJKLCYKQDKMGC-MYZOARMXSA-N. The full InChI is InChI=1S/C22H25NO7/c1-3-19(24)28-17-11-22(27-13-18(17)29-20(25)4-2)30-21(26)10-9-14-12-23-16-8-6-5-7-15(14)16/h5-10,12,17-18,22-23H,3-4,11,13H2,1-2H3/b10-9+/t17-,18+,22-/m0/s1.
What are the key properties of [(2S,4S,5R)-4,5-di(propanoyloxy)oxan-2-yl] (E)-3-(1H-indol-3-yl)prop-2-enoate?
[(2S,4S,5R)-4,5-di(propanoyloxy)oxan-2-yl] (E)-3-(1H-indol-3-yl)prop-2-enoate has a molecular weight of 415.44 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R)-4,5-di(propanoyloxy)oxan-2-yl] (E)-3-(1H-indol-3-yl)prop-2-enoate is sourced from PubChem (CID 162466294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).