(3S)-3-methyl-3-[[1-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]indol-3-yl]methyl]-2H-inden-1-one

C27H22F3NO3S — CID 156633024

IUPAC(3S)-3-methyl-3-[[1-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]indol-3-yl]methyl]-2H-inden-1-one
SMILESC[C@]1(Cc2c(-c3ccc(C(F)(F)F)cc3)n(S(C)(=O)=O)c3ccccc23)CC(=O)c2ccccc21
InChIInChI=1S/C27H22F3NO3S/c1-26(16-24(32)20-8-3-5-9-22(20)26)15-21-19-7-4-6-10-23(19)31(35(2,33)34)25(21)17-11-13-18(14-12-17)27(28,29)30/h3-14H,15-16H2,1-2H3/t26-/m0/s1
InChIKeyNXJDBATXJKNLJX-SANMLTNESA-N
MW497.54 g/mol
LogP6.22
Rot. Bonds4

About (3S)-3-methyl-3-[[1-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]indol-3-yl]methyl]-2H-inden-1-one

(3S)-3-methyl-3-[[1-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]indol-3-yl]methyl]-2H-inden-1-one (PubChem CID 156633024) has the molecular formula C27H22F3NO3S and a molecular weight of 497.54 g/mol. Its IUPAC name is (3S)-3-methyl-3-[[1-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]indol-3-yl]methyl]-2H-inden-1-one.

Molecular Properties

Compound Name(3S)-3-methyl-3-[[1-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]indol-3-yl]methyl]-2H-inden-1-one
PubChem CID156633024
Molecular FormulaC27H22F3NO3S
Molecular Weight497.54 g/mol
Exact Mass497.13
IUPAC Name(3S)-3-methyl-3-[[1-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]indol-3-yl]methyl]-2H-inden-1-one
SMILESC[C@]1(Cc2c(-c3ccc(C(F)(F)F)cc3)n(S(C)(=O)=O)c3ccccc23)CC(=O)c2ccccc21
InChIInChI=1S/C27H22F3NO3S/c1-26(16-24(32)20-8-3-5-9-22(20)26)15-21-19-7-4-6-10-23(19)31(35(2,33)34)25(21)17-11-13-18(14-12-17)27(28,29)30/h3-14H,15-16H2,1-2H3/t26-/m0/s1
InChIKeyNXJDBATXJKNLJX-SANMLTNESA-N
XLogP6.22
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.54
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-3-[[1-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]indol-3-yl]methyl]-2H-inden-1-one?
The IUPAC name of (3S)-3-methyl-3-[[1-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]indol-3-yl]methyl]-2H-inden-1-one (CID 156633024) is (3S)-3-methyl-3-[[1-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]indol-3-yl]methyl]-2H-inden-1-one.
What is the SMILES notation for (3S)-3-methyl-3-[[1-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]indol-3-yl]methyl]-2H-inden-1-one?
The canonical SMILES for (3S)-3-methyl-3-[[1-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]indol-3-yl]methyl]-2H-inden-1-one is C[C@]1(Cc2c(-c3ccc(C(F)(F)F)cc3)n(S(C)(=O)=O)c3ccccc23)CC(=O)c2ccccc21.
What is the InChIKey of (3S)-3-methyl-3-[[1-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]indol-3-yl]methyl]-2H-inden-1-one?
The InChIKey is NXJDBATXJKNLJX-SANMLTNESA-N. The full InChI is InChI=1S/C27H22F3NO3S/c1-26(16-24(32)20-8-3-5-9-22(20)26)15-21-19-7-4-6-10-23(19)31(35(2,33)34)25(21)17-11-13-18(14-12-17)27(28,29)30/h3-14H,15-16H2,1-2H3/t26-/m0/s1.
What are the key properties of (3S)-3-methyl-3-[[1-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]indol-3-yl]methyl]-2H-inden-1-one?
(3S)-3-methyl-3-[[1-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]indol-3-yl]methyl]-2H-inden-1-one has a molecular weight of 497.54 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-3-[[1-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]indol-3-yl]methyl]-2H-inden-1-one is sourced from PubChem (CID 156633024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).