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

C35H47NO4 — CID 161027698

IUPAC[3-[2-(2-methoxy-4-pentylphenyl)-1-pentylindol-6-yl]oxy-2-methylcyclopentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC(Oc2ccc3cc(-c4ccc(CCCCC)cc4OC)n(CCCCC)c3c2)C1C
InChIInChI=1S/C35H47NO4/c1-7-9-11-13-26-14-17-29(34(21-26)38-6)31-22-27-15-16-28(23-30(27)36(31)20-12-10-8-2)39-32-18-19-33(25(32)5)40-35(37)24(3)4/h14-17,21-23,25,32-33H,3,7-13,18-20H2,1-2,4-6H3
InChIKeyKNTOHEBIVRGHFC-UHFFFAOYSA-N
MW545.76 g/mol
LogP8.90
Rot. Bonds14

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

[3-[2-(2-methoxy-4-pentylphenyl)-1-pentylindol-6-yl]oxy-2-methylcyclopentyl] 2-methylprop-2-enoate (PubChem CID 161027698) has the molecular formula C35H47NO4 and a molecular weight of 545.76 g/mol. Its IUPAC name is [3-[2-(2-methoxy-4-pentylphenyl)-1-pentylindol-6-yl]oxy-2-methylcyclopentyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[2-(2-methoxy-4-pentylphenyl)-1-pentylindol-6-yl]oxy-2-methylcyclopentyl] 2-methylprop-2-enoate
PubChem CID161027698
Molecular FormulaC35H47NO4
Molecular Weight545.76 g/mol
Exact Mass545.35
IUPAC Name[3-[2-(2-methoxy-4-pentylphenyl)-1-pentylindol-6-yl]oxy-2-methylcyclopentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC(Oc2ccc3cc(-c4ccc(CCCCC)cc4OC)n(CCCCC)c3c2)C1C
InChIInChI=1S/C35H47NO4/c1-7-9-11-13-26-14-17-29(34(21-26)38-6)31-22-27-15-16-28(23-30(27)36(31)20-12-10-8-2)39-32-18-19-33(25(32)5)40-35(37)24(3)4/h14-17,21-23,25,32-33H,3,7-13,18-20H2,1-2,4-6H3
InChIKeyKNTOHEBIVRGHFC-UHFFFAOYSA-N
XLogP8.90
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.76
LogP ≤ 58.90
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-pentylindol-6-yl]oxy-2-methylcyclopentyl] 2-methylprop-2-enoate with MolForge

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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
[2-hydroxy-3-[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxypropyl] 2-methylprop-2-enoate
CID 154601517
[2,2-dimethyl-3-(1-pentyl-2-phenylindol-6-yl)oxycyclopentyl] 2-methylprop-2-enoate
CID 161027694
[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-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] prop-2-enoate
CID 146390582
[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
[2-methyl-3-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate
CID 146391077
[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate
CID 160898067
[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 2-methylprop-2-enoate
CID 158720889
[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methyl-2-(trifluoromethyl)cyclopentyl] 2,2-dimethylpropanoate
CID 155266337
[3-[1,3-bis[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxy]propan-2-yloxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate
CID 153454769
[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 [3-[2-(2-methoxy-4-pentylphenyl)-1-pentylindol-6-yl]oxy-2-methylcyclopentyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[2-(2-methoxy-4-pentylphenyl)-1-pentylindol-6-yl]oxy-2-methylcyclopentyl] 2-methylprop-2-enoate (CID 161027698) is [3-[2-(2-methoxy-4-pentylphenyl)-1-pentylindol-6-yl]oxy-2-methylcyclopentyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[2-(2-methoxy-4-pentylphenyl)-1-pentylindol-6-yl]oxy-2-methylcyclopentyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[2-(2-methoxy-4-pentylphenyl)-1-pentylindol-6-yl]oxy-2-methylcyclopentyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCC(Oc2ccc3cc(-c4ccc(CCCCC)cc4OC)n(CCCCC)c3c2)C1C.
What is the InChIKey of [3-[2-(2-methoxy-4-pentylphenyl)-1-pentylindol-6-yl]oxy-2-methylcyclopentyl] 2-methylprop-2-enoate?
The InChIKey is KNTOHEBIVRGHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47NO4/c1-7-9-11-13-26-14-17-29(34(21-26)38-6)31-22-27-15-16-28(23-30(27)36(31)20-12-10-8-2)39-32-18-19-33(25(32)5)40-35(37)24(3)4/h14-17,21-23,25,32-33H,3,7-13,18-20H2,1-2,4-6H3.
What are the key properties of [3-[2-(2-methoxy-4-pentylphenyl)-1-pentylindol-6-yl]oxy-2-methylcyclopentyl] 2-methylprop-2-enoate?
[3-[2-(2-methoxy-4-pentylphenyl)-1-pentylindol-6-yl]oxy-2-methylcyclopentyl] 2-methylprop-2-enoate has a molecular weight of 545.76 g/mol, XLogP of 8.90, 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-pentylindol-6-yl]oxy-2-methylcyclopentyl] 2-methylprop-2-enoate is sourced from PubChem (CID 161027698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).