1-benzyl-3-(1H-indol-3-yl)-3-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)indol-2-one

C31H23F3N2O3S — CID 102103192

IUPAC1-benzyl-3-(1H-indol-3-yl)-3-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)indol-2-one
SMILESCc1ccc(S(=O)(=O)C2(c3c[nH]c4ccccc34)C(=O)N(Cc3ccccc3)c3c(C(F)(F)F)cccc32)cc1
InChIInChI=1S/C31H23F3N2O3S/c1-20-14-16-22(17-15-20)40(38,39)30(26-18-35-27-13-6-5-10-23(26)27)24-11-7-12-25(31(32,33)34)28(24)36(29(30)37)19-21-8-3-2-4-9-21/h2-18,35H,19H2,1H3
InChIKeyAJUGIHBLUCDKLQ-UHFFFAOYSA-N
MW560.60 g/mol
LogP6.76
Rot. Bonds5

About 1-benzyl-3-(1H-indol-3-yl)-3-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)indol-2-one

1-benzyl-3-(1H-indol-3-yl)-3-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)indol-2-one (PubChem CID 102103192) has the molecular formula C31H23F3N2O3S and a molecular weight of 560.60 g/mol. Its IUPAC name is 1-benzyl-3-(1H-indol-3-yl)-3-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)indol-2-one.

Molecular Properties

Compound Name1-benzyl-3-(1H-indol-3-yl)-3-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)indol-2-one
PubChem CID102103192
Molecular FormulaC31H23F3N2O3S
Molecular Weight560.60 g/mol
Exact Mass560.14
IUPAC Name1-benzyl-3-(1H-indol-3-yl)-3-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)indol-2-one
SMILESCc1ccc(S(=O)(=O)C2(c3c[nH]c4ccccc34)C(=O)N(Cc3ccccc3)c3c(C(F)(F)F)cccc32)cc1
InChIInChI=1S/C31H23F3N2O3S/c1-20-14-16-22(17-15-20)40(38,39)30(26-18-35-27-13-6-5-10-23(26)27)24-11-7-12-25(31(32,33)34)28(24)36(29(30)37)19-21-8-3-2-4-9-21/h2-18,35H,19H2,1H3
InChIKeyAJUGIHBLUCDKLQ-UHFFFAOYSA-N
XLogP6.76
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.60
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(1H-indol-3-yl)-3-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)indol-2-one?
The IUPAC name of 1-benzyl-3-(1H-indol-3-yl)-3-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)indol-2-one (CID 102103192) is 1-benzyl-3-(1H-indol-3-yl)-3-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)indol-2-one.
What is the SMILES notation for 1-benzyl-3-(1H-indol-3-yl)-3-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)indol-2-one?
The canonical SMILES for 1-benzyl-3-(1H-indol-3-yl)-3-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)indol-2-one is Cc1ccc(S(=O)(=O)C2(c3c[nH]c4ccccc34)C(=O)N(Cc3ccccc3)c3c(C(F)(F)F)cccc32)cc1.
What is the InChIKey of 1-benzyl-3-(1H-indol-3-yl)-3-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)indol-2-one?
The InChIKey is AJUGIHBLUCDKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F3N2O3S/c1-20-14-16-22(17-15-20)40(38,39)30(26-18-35-27-13-6-5-10-23(26)27)24-11-7-12-25(31(32,33)34)28(24)36(29(30)37)19-21-8-3-2-4-9-21/h2-18,35H,19H2,1H3.
What are the key properties of 1-benzyl-3-(1H-indol-3-yl)-3-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)indol-2-one?
1-benzyl-3-(1H-indol-3-yl)-3-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)indol-2-one has a molecular weight of 560.60 g/mol, XLogP of 6.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(1H-indol-3-yl)-3-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)indol-2-one is sourced from PubChem (CID 102103192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).