1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-3-phenylprop-2-enyl]-5-(trifluoromethyl)indole

C31H24F3NO2S — CID 177413568

IUPAC1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-3-phenylprop-2-enyl]-5-(trifluoromethyl)indole
SMILESCc1ccc(S(=O)(=O)n2c(-c3ccccc3)c(C/C=C/c3ccccc3)c3cc(C(F)(F)F)ccc32)cc1
InChIInChI=1S/C31H24F3NO2S/c1-22-15-18-26(19-16-22)38(36,37)35-29-20-17-25(31(32,33)34)21-28(29)27(30(35)24-12-6-3-7-13-24)14-8-11-23-9-4-2-5-10-23/h2-13,15-21H,14H2,1H3/b11-8+
InChIKeyAJZLFHRQXWGZFN-DHZHZOJOSA-N
MW531.60 g/mol
LogP8.13
Rot. Bonds6

About 1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-3-phenylprop-2-enyl]-5-(trifluoromethyl)indole

1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-3-phenylprop-2-enyl]-5-(trifluoromethyl)indole (PubChem CID 177413568) has the molecular formula C31H24F3NO2S and a molecular weight of 531.60 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-3-phenylprop-2-enyl]-5-(trifluoromethyl)indole.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-3-phenylprop-2-enyl]-5-(trifluoromethyl)indole
PubChem CID177413568
Molecular FormulaC31H24F3NO2S
Molecular Weight531.60 g/mol
Exact Mass531.15
IUPAC Name1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-3-phenylprop-2-enyl]-5-(trifluoromethyl)indole
SMILESCc1ccc(S(=O)(=O)n2c(-c3ccccc3)c(C/C=C/c3ccccc3)c3cc(C(F)(F)F)ccc32)cc1
InChIInChI=1S/C31H24F3NO2S/c1-22-15-18-26(19-16-22)38(36,37)35-29-20-17-25(31(32,33)34)21-28(29)27(30(35)24-12-6-3-7-13-24)14-8-11-23-9-4-2-5-10-23/h2-13,15-21H,14H2,1H3/b11-8+
InChIKeyAJZLFHRQXWGZFN-DHZHZOJOSA-N
XLogP8.13
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.60
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-3-phenylprop-2-enyl]-5-(trifluoromethyl)indole?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-3-phenylprop-2-enyl]-5-(trifluoromethyl)indole (CID 177413568) is 1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-3-phenylprop-2-enyl]-5-(trifluoromethyl)indole.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-3-phenylprop-2-enyl]-5-(trifluoromethyl)indole?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-3-phenylprop-2-enyl]-5-(trifluoromethyl)indole is Cc1ccc(S(=O)(=O)n2c(-c3ccccc3)c(C/C=C/c3ccccc3)c3cc(C(F)(F)F)ccc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-3-phenylprop-2-enyl]-5-(trifluoromethyl)indole?
The InChIKey is AJZLFHRQXWGZFN-DHZHZOJOSA-N. The full InChI is InChI=1S/C31H24F3NO2S/c1-22-15-18-26(19-16-22)38(36,37)35-29-20-17-25(31(32,33)34)21-28(29)27(30(35)24-12-6-3-7-13-24)14-8-11-23-9-4-2-5-10-23/h2-13,15-21H,14H2,1H3/b11-8+.
What are the key properties of 1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-3-phenylprop-2-enyl]-5-(trifluoromethyl)indole?
1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-3-phenylprop-2-enyl]-5-(trifluoromethyl)indole has a molecular weight of 531.60 g/mol, XLogP of 8.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-3-phenylprop-2-enyl]-5-(trifluoromethyl)indole is sourced from PubChem (CID 177413568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).