[bis(5-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl] methanesulfonate

C25H17F5N2O3S — CID 155772322

IUPAC[bis(5-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl] methanesulfonate
SMILESCS(=O)(=O)OC(c1ccc(C(F)(F)F)cc1)(c1c[nH]c2ccc(F)cc12)c1c[nH]c2ccc(F)cc12
InChIInChI=1S/C25H17F5N2O3S/c1-36(33,34)35-24(14-2-4-15(5-3-14)25(28,29)30,20-12-31-22-8-6-16(26)10-18(20)22)21-13-32-23-9-7-17(27)11-19(21)23/h2-13,31-32H,1H3
InChIKeyYWFPQNNSUNWAHD-UHFFFAOYSA-N
MW520.48 g/mol
LogP6.21
Rot. Bonds5

About [bis(5-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl] methanesulfonate

[bis(5-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl] methanesulfonate (PubChem CID 155772322) has the molecular formula C25H17F5N2O3S and a molecular weight of 520.48 g/mol. Its IUPAC name is [bis(5-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl] methanesulfonate.

Molecular Properties

Compound Name[bis(5-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl] methanesulfonate
PubChem CID155772322
Molecular FormulaC25H17F5N2O3S
Molecular Weight520.48 g/mol
Exact Mass520.09
IUPAC Name[bis(5-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl] methanesulfonate
SMILESCS(=O)(=O)OC(c1ccc(C(F)(F)F)cc1)(c1c[nH]c2ccc(F)cc12)c1c[nH]c2ccc(F)cc12
InChIInChI=1S/C25H17F5N2O3S/c1-36(33,34)35-24(14-2-4-15(5-3-14)25(28,29)30,20-12-31-22-8-6-16(26)10-18(20)22)21-13-32-23-9-7-17(27)11-19(21)23/h2-13,31-32H,1H3
InChIKeyYWFPQNNSUNWAHD-UHFFFAOYSA-N
XLogP6.21
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.48
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-fluoro-1H-indol-3-yl)-2-methylpropanenitrile
CID 73013513
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 113083594
2-(6-fluoro-1H-indol-3-yl)-2-methyl-N-[4-(trifluoromethyl)phenyl]propanamide
CID 113210405
1-(5-fluoro-1H-indol-3-yl)-2,2-dimethylpropan-1-one
CID 53415729
1,1,1-trifluoro-2-(5-methylsulfonyl-1H-indol-3-yl)propan-2-ol
CID 83984896
N-(3-acetamidophenyl)-2-(5-fluoro-1H-indol-3-yl)-2-methylpropanamide
CID 113209987
5-fluoro-1H-indol-3-ol
CID 90083452
1-(4-acetylpiperazin-1-yl)-2-(5-fluoro-1H-indol-3-yl)-2-methylpropan-1-one
CID 113209885
1-(5-fluoro-1H-indol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206688
6-fluoro-3-[[4-(trifluoromethyl)phenoxy]methyl]-1H-indole
CID 117178516
methyl 5-fluoro-1H-indole-3-carboxylate
CID 34176452
N-[2-(6-fluoro-1H-indol-3-yl)-2-methylpropyl]methanesulfonamide
CID 113084491

Frequently Asked Questions

What is the IUPAC name of [bis(5-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl] methanesulfonate?
The IUPAC name of [bis(5-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl] methanesulfonate (CID 155772322) is [bis(5-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl] methanesulfonate.
What is the SMILES notation for [bis(5-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl] methanesulfonate?
The canonical SMILES for [bis(5-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl] methanesulfonate is CS(=O)(=O)OC(c1ccc(C(F)(F)F)cc1)(c1c[nH]c2ccc(F)cc12)c1c[nH]c2ccc(F)cc12.
What is the InChIKey of [bis(5-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl] methanesulfonate?
The InChIKey is YWFPQNNSUNWAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F5N2O3S/c1-36(33,34)35-24(14-2-4-15(5-3-14)25(28,29)30,20-12-31-22-8-6-16(26)10-18(20)22)21-13-32-23-9-7-17(27)11-19(21)23/h2-13,31-32H,1H3.
What are the key properties of [bis(5-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl] methanesulfonate?
[bis(5-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl] methanesulfonate has a molecular weight of 520.48 g/mol, XLogP of 6.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(5-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl] methanesulfonate is sourced from PubChem (CID 155772322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).