[4,5-dihydroxy-8-[1-methyl-2-[4-methyl-2-(trifluoromethoxy)phenyl]indol-6-yl]sulfanyloctyl] prop-2-enoate

C28H32F3NO5S — CID 155005074

IUPAC[4,5-dihydroxy-8-[1-methyl-2-[4-methyl-2-(trifluoromethoxy)phenyl]indol-6-yl]sulfanyloctyl] prop-2-enoate
SMILESC=CC(=O)OCCCC(O)C(O)CCCSc1ccc2cc(-c3ccc(C)cc3OC(F)(F)F)n(C)c2c1
InChIInChI=1S/C28H32F3NO5S/c1-4-27(35)36-13-5-7-24(33)25(34)8-6-14-38-20-11-10-19-16-23(32(3)22(19)17-20)21-12-9-18(2)15-26(21)37-28(29,30)31/h4,9-12,15-17,24-25,33-34H,1,5-8,13-14H2,2-3H3
InChIKeyJYRAQKKYHSQQIJ-UHFFFAOYSA-N
MW551.63 g/mol
LogP6.16
Rot. Bonds13

About [4,5-dihydroxy-8-[1-methyl-2-[4-methyl-2-(trifluoromethoxy)phenyl]indol-6-yl]sulfanyloctyl] prop-2-enoate

[4,5-dihydroxy-8-[1-methyl-2-[4-methyl-2-(trifluoromethoxy)phenyl]indol-6-yl]sulfanyloctyl] prop-2-enoate (PubChem CID 155005074) has the molecular formula C28H32F3NO5S and a molecular weight of 551.63 g/mol. Its IUPAC name is [4,5-dihydroxy-8-[1-methyl-2-[4-methyl-2-(trifluoromethoxy)phenyl]indol-6-yl]sulfanyloctyl] prop-2-enoate.

Molecular Properties

Compound Name[4,5-dihydroxy-8-[1-methyl-2-[4-methyl-2-(trifluoromethoxy)phenyl]indol-6-yl]sulfanyloctyl] prop-2-enoate
PubChem CID155005074
Molecular FormulaC28H32F3NO5S
Molecular Weight551.63 g/mol
Exact Mass551.20
IUPAC Name[4,5-dihydroxy-8-[1-methyl-2-[4-methyl-2-(trifluoromethoxy)phenyl]indol-6-yl]sulfanyloctyl] prop-2-enoate
SMILESC=CC(=O)OCCCC(O)C(O)CCCSc1ccc2cc(-c3ccc(C)cc3OC(F)(F)F)n(C)c2c1
InChIInChI=1S/C28H32F3NO5S/c1-4-27(35)36-13-5-7-24(33)25(34)8-6-14-38-20-11-10-19-16-23(32(3)22(19)17-20)21-12-9-18(2)15-26(21)37-28(29,30)31/h4,9-12,15-17,24-25,33-34H,1,5-8,13-14H2,2-3H3
InChIKeyJYRAQKKYHSQQIJ-UHFFFAOYSA-N
XLogP6.16
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.63
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

[4,5-dihydroxy-6-(1-methyl-2-phenylindol-6-yl)oxyhexyl] prop-2-enoate
CID 154601572
12-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]dodecyl prop-2-enoate
CID 169045612
[2,2,3,3,4,4-hexafluoro-5-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxypentyl] prop-2-enoate
CID 146390979
[4,4-difluoro-7-[4-(1-methylindol-2-yl)phenoxy]heptyl] prop-2-enoate
CID 146391181
[4,5,7,8-tetrahydroxy-9-[[2-[5-pentyl-3-(trifluoromethoxy)furan-2-yl]-1-benzothiophen-6-yl]oxy]nonyl] prop-2-enoate
CID 155005049
[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] prop-2-enoate
CID 146390704
4-[4-[2-[3-methyl-4-[[4-[2-[6-(4-prop-2-enoyloxybutylsulfanyl)naphthalen-2-yl]ethynyl]phenyl]methoxy]phenyl]ethynyl]phenyl]sulfanylbutyl prop-2-enoate
CID 167346090
11-(4-chlorophenyl)sulfanylundecyl prop-2-enoate
CID 169195857
[3,3,3-trifluoro-2-[(1-methyl-2-phenylindol-6-yl)oxymethyl]propyl] prop-2-enoate
CID 146391415
2-[4-(4-ethylsulfanylphenyl)sulfanylphenyl]sulfanylethyl prop-2-enoate
CID 90919294
2-(2,4-dimethylphenoxy)ethyl prop-2-enoate
CID 58160672
5-(4-phenylphenyl)sulfanylpentyl prop-2-enoate
CID 118222523

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-8-[1-methyl-2-[4-methyl-2-(trifluoromethoxy)phenyl]indol-6-yl]sulfanyloctyl] prop-2-enoate?
The IUPAC name of [4,5-dihydroxy-8-[1-methyl-2-[4-methyl-2-(trifluoromethoxy)phenyl]indol-6-yl]sulfanyloctyl] prop-2-enoate (CID 155005074) is [4,5-dihydroxy-8-[1-methyl-2-[4-methyl-2-(trifluoromethoxy)phenyl]indol-6-yl]sulfanyloctyl] prop-2-enoate.
What is the SMILES notation for [4,5-dihydroxy-8-[1-methyl-2-[4-methyl-2-(trifluoromethoxy)phenyl]indol-6-yl]sulfanyloctyl] prop-2-enoate?
The canonical SMILES for [4,5-dihydroxy-8-[1-methyl-2-[4-methyl-2-(trifluoromethoxy)phenyl]indol-6-yl]sulfanyloctyl] prop-2-enoate is C=CC(=O)OCCCC(O)C(O)CCCSc1ccc2cc(-c3ccc(C)cc3OC(F)(F)F)n(C)c2c1.
What is the InChIKey of [4,5-dihydroxy-8-[1-methyl-2-[4-methyl-2-(trifluoromethoxy)phenyl]indol-6-yl]sulfanyloctyl] prop-2-enoate?
The InChIKey is JYRAQKKYHSQQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3NO5S/c1-4-27(35)36-13-5-7-24(33)25(34)8-6-14-38-20-11-10-19-16-23(32(3)22(19)17-20)21-12-9-18(2)15-26(21)37-28(29,30)31/h4,9-12,15-17,24-25,33-34H,1,5-8,13-14H2,2-3H3.
What are the key properties of [4,5-dihydroxy-8-[1-methyl-2-[4-methyl-2-(trifluoromethoxy)phenyl]indol-6-yl]sulfanyloctyl] prop-2-enoate?
[4,5-dihydroxy-8-[1-methyl-2-[4-methyl-2-(trifluoromethoxy)phenyl]indol-6-yl]sulfanyloctyl] prop-2-enoate has a molecular weight of 551.63 g/mol, XLogP of 6.16, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dihydroxy-8-[1-methyl-2-[4-methyl-2-(trifluoromethoxy)phenyl]indol-6-yl]sulfanyloctyl] prop-2-enoate is sourced from PubChem (CID 155005074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).