[3-[2-(2-methoxy-4-pentylphenyl)-1-(2-methylpropyl)indol-6-yl]oxy-2-methylpropyl] 2-methylprop-2-enoate

C32H43NO4 — CID 158932714

IUPAC[3-[2-(2-methoxy-4-pentylphenyl)-1-(2-methylpropyl)indol-6-yl]oxy-2-methylpropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)COc1ccc2cc(-c3ccc(CCCCC)cc3OC)n(CC(C)C)c2c1
InChIInChI=1S/C32H43NO4/c1-8-9-10-11-25-12-15-28(31(16-25)35-7)30-17-26-13-14-27(18-29(26)33(30)19-22(2)3)36-20-24(6)21-37-32(34)23(4)5/h12-18,22,24H,4,8-11,19-21H2,1-3,5-7H3
InChIKeyNNQVTVBRZBSPGN-UHFFFAOYSA-N
MW505.70 g/mol
LogP7.84
Rot. Bonds14

About [3-[2-(2-methoxy-4-pentylphenyl)-1-(2-methylpropyl)indol-6-yl]oxy-2-methylpropyl] 2-methylprop-2-enoate

[3-[2-(2-methoxy-4-pentylphenyl)-1-(2-methylpropyl)indol-6-yl]oxy-2-methylpropyl] 2-methylprop-2-enoate (PubChem CID 158932714) has the molecular formula C32H43NO4 and a molecular weight of 505.70 g/mol. Its IUPAC name is [3-[2-(2-methoxy-4-pentylphenyl)-1-(2-methylpropyl)indol-6-yl]oxy-2-methylpropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[2-(2-methoxy-4-pentylphenyl)-1-(2-methylpropyl)indol-6-yl]oxy-2-methylpropyl] 2-methylprop-2-enoate
PubChem CID158932714
Molecular FormulaC32H43NO4
Molecular Weight505.70 g/mol
Exact Mass505.32
IUPAC Name[3-[2-(2-methoxy-4-pentylphenyl)-1-(2-methylpropyl)indol-6-yl]oxy-2-methylpropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)COc1ccc2cc(-c3ccc(CCCCC)cc3OC)n(CC(C)C)c2c1
InChIInChI=1S/C32H43NO4/c1-8-9-10-11-25-12-15-28(31(16-25)35-7)30-17-26-13-14-27(18-29(26)33(30)19-22(2)3)36-20-24(6)21-37-32(34)23(4)5/h12-18,22,24H,4,8-11,19-21H2,1-3,5-7H3
InChIKeyNNQVTVBRZBSPGN-UHFFFAOYSA-N
XLogP7.84
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.70
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[2-(2-methoxy-4-pentylphenyl)-1-(2-methylpropyl)indol-6-yl]oxy-2-methylpropyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[2-hydroxy-3-[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxypropyl] 2-methylprop-2-enoate
CID 154601517
[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate
CID 160898067
[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
[3,3,3-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxymethyl]propyl] prop-2-enoate
CID 146391037
[3-[2-(2-methoxy-4-pentylphenyl)-1-pentylindol-6-yl]oxy-2-methylcyclopentyl] 2-methylprop-2-enoate
CID 161027698
[4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] 2-methylprop-2-enoate
CID 153306106
[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 2-methylprop-2-enoate
CID 158720889
[2-[(3-ethyl-5-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-9-yl)oxymethyl]-3,3,3-trifluoropropyl] 2-methylprop-2-enoate
CID 155265581
[3-(4-hexylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 139601199
[3-[[3-[2-(2,6-diethyl-3-pyridinyl)-1-(2-methylpropyl)indol-6-yl]oxy-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate
CID 146391442
[4,5-dihydroxy-8-[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]octyl] 2-methylprop-2-enoate
CID 154601477
[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate;[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate;bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate);bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate)
CID 160663467

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-methoxy-4-pentylphenyl)-1-(2-methylpropyl)indol-6-yl]oxy-2-methylpropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[2-(2-methoxy-4-pentylphenyl)-1-(2-methylpropyl)indol-6-yl]oxy-2-methylpropyl] 2-methylprop-2-enoate (CID 158932714) is [3-[2-(2-methoxy-4-pentylphenyl)-1-(2-methylpropyl)indol-6-yl]oxy-2-methylpropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[2-(2-methoxy-4-pentylphenyl)-1-(2-methylpropyl)indol-6-yl]oxy-2-methylpropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[2-(2-methoxy-4-pentylphenyl)-1-(2-methylpropyl)indol-6-yl]oxy-2-methylpropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)COc1ccc2cc(-c3ccc(CCCCC)cc3OC)n(CC(C)C)c2c1.
What is the InChIKey of [3-[2-(2-methoxy-4-pentylphenyl)-1-(2-methylpropyl)indol-6-yl]oxy-2-methylpropyl] 2-methylprop-2-enoate?
The InChIKey is NNQVTVBRZBSPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43NO4/c1-8-9-10-11-25-12-15-28(31(16-25)35-7)30-17-26-13-14-27(18-29(26)33(30)19-22(2)3)36-20-24(6)21-37-32(34)23(4)5/h12-18,22,24H,4,8-11,19-21H2,1-3,5-7H3.
What are the key properties of [3-[2-(2-methoxy-4-pentylphenyl)-1-(2-methylpropyl)indol-6-yl]oxy-2-methylpropyl] 2-methylprop-2-enoate?
[3-[2-(2-methoxy-4-pentylphenyl)-1-(2-methylpropyl)indol-6-yl]oxy-2-methylpropyl] 2-methylprop-2-enoate has a molecular weight of 505.70 g/mol, XLogP of 7.84, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-methoxy-4-pentylphenyl)-1-(2-methylpropyl)indol-6-yl]oxy-2-methylpropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 158932714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).