2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]ethoxy]phenyl]methyl]indol-5-ol

C33H37F5N2O3S — CID 10233049

IUPAC2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]ethoxy]phenyl]methyl]indol-5-ol
SMILESCc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN(C)CCCSCCCC(F)(F)C(F)(F)F)cc2)c2ccc(O)cc12
InChIInChI=1S/C33H37F5N2O3S/c1-23-29-21-27(42)11-14-30(29)40(31(23)25-7-9-26(41)10-8-25)22-24-5-12-28(13-6-24)43-18-17-39(2)16-4-20-44-19-3-15-32(34,35)33(36,37)38/h5-14,21,41-42H,3-4,15-20,22H2,1-2H3
InChIKeyGJUJYKLFFUMFMC-UHFFFAOYSA-N
MW636.73 g/mol
LogP8.49
Rot. Bonds15

About 2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]ethoxy]phenyl]methyl]indol-5-ol

2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]ethoxy]phenyl]methyl]indol-5-ol (PubChem CID 10233049) has the molecular formula C33H37F5N2O3S and a molecular weight of 636.73 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]ethoxy]phenyl]methyl]indol-5-ol.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]ethoxy]phenyl]methyl]indol-5-ol
PubChem CID10233049
Molecular FormulaC33H37F5N2O3S
Molecular Weight636.73 g/mol
Exact Mass636.24
IUPAC Name2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]ethoxy]phenyl]methyl]indol-5-ol
SMILESCc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN(C)CCCSCCCC(F)(F)C(F)(F)F)cc2)c2ccc(O)cc12
InChIInChI=1S/C33H37F5N2O3S/c1-23-29-21-27(42)11-14-30(29)40(31(23)25-7-9-26(41)10-8-25)22-24-5-12-28(13-6-24)43-18-17-39(2)16-4-20-44-19-3-15-32(34,35)33(36,37)38/h5-14,21,41-42H,3-4,15-20,22H2,1-2H3
InChIKeyGJUJYKLFFUMFMC-UHFFFAOYSA-N
XLogP8.49
TPSA57.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.73
LogP ≤ 58.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenyl] hypoiodite
CID 166660979
2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-(pentylamino)ethoxy]phenyl]methyl]indol-5-ol
CID 70202702
2-(4-hydroxyphenyl)-3-methyl-1-[[4-(4-pentylsulfonylbutoxy)phenyl]methyl]indol-5-ol
CID 10098655
1-[[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3-methylindol-5-ol
CID 121415579
2-(4-hydroxyphenyl)-1-[[4-[2-(3-methoxypiperidin-1-yl)ethoxy]phenyl]methyl]-3-methylindol-5-ol
CID 10299856
2-(4-fluorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]indol-5-ol
CID 155579659
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol;propanedioic acid
CID 25207257
3-methyl-2-(4-phenylmethoxyphenyl)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]indol-5-ol
CID 20747240
4-[5-hydroxy-3-methyl-1-[(4-propoxyphenyl)methyl]indol-2-yl]benzene-1,3-diol
CID 20747243
1-[(3,5-diiodo-4-methoxyphenyl)methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol
CID 112758557
2-(4-hydroxy-3-methoxyphenyl)-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-ol;hydrochloride
CID 10301731
3-[7-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]heptyl-(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]propane-1,2-diol
CID 10212398

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]ethoxy]phenyl]methyl]indol-5-ol?
The IUPAC name of 2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]ethoxy]phenyl]methyl]indol-5-ol (CID 10233049) is 2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]ethoxy]phenyl]methyl]indol-5-ol.
What is the SMILES notation for 2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]ethoxy]phenyl]methyl]indol-5-ol?
The canonical SMILES for 2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]ethoxy]phenyl]methyl]indol-5-ol is Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN(C)CCCSCCCC(F)(F)C(F)(F)F)cc2)c2ccc(O)cc12.
What is the InChIKey of 2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]ethoxy]phenyl]methyl]indol-5-ol?
The InChIKey is GJUJYKLFFUMFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F5N2O3S/c1-23-29-21-27(42)11-14-30(29)40(31(23)25-7-9-26(41)10-8-25)22-24-5-12-28(13-6-24)43-18-17-39(2)16-4-20-44-19-3-15-32(34,35)33(36,37)38/h5-14,21,41-42H,3-4,15-20,22H2,1-2H3.
What are the key properties of 2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]ethoxy]phenyl]methyl]indol-5-ol?
2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]ethoxy]phenyl]methyl]indol-5-ol has a molecular weight of 636.73 g/mol, XLogP of 8.49, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]ethoxy]phenyl]methyl]indol-5-ol is sourced from PubChem (CID 10233049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).