[2-hydroxy-3-[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxypropyl] 2-methylprop-2-enoate

C28H35NO5 — CID 154601517

IUPAC[2-hydroxy-3-[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COc1ccc2cc(-c3ccc(CCCCC)cc3OC)n(C)c2c1
InChIInChI=1S/C28H35NO5/c1-6-7-8-9-20-10-13-24(27(14-20)32-5)26-15-21-11-12-23(16-25(21)29(26)4)33-17-22(30)18-34-28(31)19(2)3/h10-16,22,30H,2,6-9,17-18H2,1,3-5H3
InChIKeyAPDJPAADZBMARR-UHFFFAOYSA-N
MW465.59 g/mol
LogP5.45
Rot. Bonds12

About [2-hydroxy-3-[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxypropyl] 2-methylprop-2-enoate

[2-hydroxy-3-[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxypropyl] 2-methylprop-2-enoate (PubChem CID 154601517) has the molecular formula C28H35NO5 and a molecular weight of 465.59 g/mol. Its IUPAC name is [2-hydroxy-3-[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxypropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-3-[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxypropyl] 2-methylprop-2-enoate
PubChem CID154601517
Molecular FormulaC28H35NO5
Molecular Weight465.59 g/mol
Exact Mass465.25
IUPAC Name[2-hydroxy-3-[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COc1ccc2cc(-c3ccc(CCCCC)cc3OC)n(C)c2c1
InChIInChI=1S/C28H35NO5/c1-6-7-8-9-20-10-13-24(27(14-20)32-5)26-15-21-11-12-23(16-25(21)29(26)4)33-17-22(30)18-34-28(31)19(2)3/h10-16,22,30H,2,6-9,17-18H2,1,3-5H3
InChIKeyAPDJPAADZBMARR-UHFFFAOYSA-N
XLogP5.45
TPSA69.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-(2-methoxy-4-pentylphenyl)-1-(2-methylpropyl)indol-6-yl]oxy-2-methylpropyl] 2-methylprop-2-enoate
CID 158932714
[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate
CID 160898067
[3-(4-hexylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 139601199
[2-hydroxy-3-[2-[2-hydroxy-3-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]propoxy]ethoxy]propyl] 2-methylprop-2-enoate
CID 155005032
[3-[2-(2-methoxy-4-pentylphenyl)-1-pentylindol-6-yl]oxy-2-methylcyclopentyl] 2-methylprop-2-enoate
CID 161027698
[2-hydroxy-3-[4-(1-pentylindol-2-yl)phenoxy]propyl] 2-methylprop-2-enoate
CID 135308425
[3,3,3-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxymethyl]propyl] prop-2-enoate
CID 146391037
[3,3,4,4,5,5,6,6-octafluoro-8-[1-(2-methylpropyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxyoctyl] 2-methylprop-2-enoate
CID 146391127
[4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] 2-methylprop-2-enoate
CID 153306106
[2-hydroxy-3-[3-(1-methylindol-2-yl)phenoxy]propyl] 2-methylprop-2-enoate
CID 135308431
[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 2-methylprop-2-enoate
CID 158720889
[4,5-dihydroxy-8-[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]octyl] 2-methylprop-2-enoate
CID 154601477

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxypropyl] 2-methylprop-2-enoate?
The IUPAC name of [2-hydroxy-3-[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxypropyl] 2-methylprop-2-enoate (CID 154601517) is [2-hydroxy-3-[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxypropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-hydroxy-3-[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxypropyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-hydroxy-3-[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxypropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)COc1ccc2cc(-c3ccc(CCCCC)cc3OC)n(C)c2c1.
What is the InChIKey of [2-hydroxy-3-[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxypropyl] 2-methylprop-2-enoate?
The InChIKey is APDJPAADZBMARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO5/c1-6-7-8-9-20-10-13-24(27(14-20)32-5)26-15-21-11-12-23(16-25(21)29(26)4)33-17-22(30)18-34-28(31)19(2)3/h10-16,22,30H,2,6-9,17-18H2,1,3-5H3.
What are the key properties of [2-hydroxy-3-[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxypropyl] 2-methylprop-2-enoate?
[2-hydroxy-3-[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxypropyl] 2-methylprop-2-enoate has a molecular weight of 465.59 g/mol, XLogP of 5.45, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 154601517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).