2-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]indol-1-yl]ethyl 4-methylbenzenesulfonate

C26H24F3NO3S — CID 175599000

IUPAC2-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]indol-1-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCn2ccc3ccc(CCc4ccc(C(F)(F)F)cc4)cc32)cc1
InChIInChI=1S/C26H24F3NO3S/c1-19-2-12-24(13-3-19)34(31,32)33-17-16-30-15-14-22-9-6-21(18-25(22)30)5-4-20-7-10-23(11-8-20)26(27,28)29/h2-3,6-15,18H,4-5,16-17H2,1H3
InChIKeyIRCVWMGITXLTHE-UHFFFAOYSA-N
MW487.54 g/mol
LogP6.16
Rot. Bonds8

About 2-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]indol-1-yl]ethyl 4-methylbenzenesulfonate

2-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]indol-1-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 175599000) has the molecular formula C26H24F3NO3S and a molecular weight of 487.54 g/mol. Its IUPAC name is 2-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]indol-1-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]indol-1-yl]ethyl 4-methylbenzenesulfonate
PubChem CID175599000
Molecular FormulaC26H24F3NO3S
Molecular Weight487.54 g/mol
Exact Mass487.14
IUPAC Name2-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]indol-1-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCn2ccc3ccc(CCc4ccc(C(F)(F)F)cc4)cc32)cc1
InChIInChI=1S/C26H24F3NO3S/c1-19-2-12-24(13-3-19)34(31,32)33-17-16-30-15-14-22-9-6-21(18-25(22)30)5-4-20-7-10-23(11-8-20)26(27,28)29/h2-3,6-15,18H,4-5,16-17H2,1H3
InChIKeyIRCVWMGITXLTHE-UHFFFAOYSA-N
XLogP6.16
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.54
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]indol-1-yl]ethyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole
CID 116546655
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
2-[6-[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-oxadiazol-2-yl]indol-1-yl]ethyl 4-methylbenzenesulfonate
CID 132514496
1-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene
CID 20686233
4-[3-fluoro-4-(trifluoromethyl)phenyl]butyl 4-methylbenzenesulfonate
CID 22913683
2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl 4-methylbenzenesulfonate
CID 58934100
[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate
CID 139248913
2-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate
CID 11460554
1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzene
CID 177388771
2-(3-chloro-4-pyrrol-1-ylphenyl)ethyl 4-methylbenzenesulfonate
CID 159858263
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
1-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbenzene
CID 25017943

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]indol-1-yl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]indol-1-yl]ethyl 4-methylbenzenesulfonate (CID 175599000) is 2-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]indol-1-yl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]indol-1-yl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]indol-1-yl]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCn2ccc3ccc(CCc4ccc(C(F)(F)F)cc4)cc32)cc1.
What is the InChIKey of 2-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]indol-1-yl]ethyl 4-methylbenzenesulfonate?
The InChIKey is IRCVWMGITXLTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3NO3S/c1-19-2-12-24(13-3-19)34(31,32)33-17-16-30-15-14-22-9-6-21(18-25(22)30)5-4-20-7-10-23(11-8-20)26(27,28)29/h2-3,6-15,18H,4-5,16-17H2,1H3.
What are the key properties of 2-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]indol-1-yl]ethyl 4-methylbenzenesulfonate?
2-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]indol-1-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 487.54 g/mol, XLogP of 6.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]indol-1-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 175599000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).