(4S)-1-(benzenesulfonyl)-5,5,5-trifluoro-4-(1H-indol-3-yl)pentan-2-one

C19H16F3NO3S — CID 11211598

IUPAC(4S)-1-(benzenesulfonyl)-5,5,5-trifluoro-4-(1H-indol-3-yl)pentan-2-one
SMILESO=C(C[C@@H](c1c[nH]c2ccccc12)C(F)(F)F)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H16F3NO3S/c20-19(21,22)17(16-11-23-18-9-5-4-8-15(16)18)10-13(24)12-27(25,26)14-6-2-1-3-7-14/h1-9,11,17,23H,10,12H2/t17-/m0/s1
InChIKeyOWTMHQXCOFBOEB-KRWDZBQOSA-N
MW395.40 g/mol
LogP4.25
Rot. Bonds6

About (4S)-1-(benzenesulfonyl)-5,5,5-trifluoro-4-(1H-indol-3-yl)pentan-2-one

(4S)-1-(benzenesulfonyl)-5,5,5-trifluoro-4-(1H-indol-3-yl)pentan-2-one (PubChem CID 11211598) has the molecular formula C19H16F3NO3S and a molecular weight of 395.40 g/mol. Its IUPAC name is (4S)-1-(benzenesulfonyl)-5,5,5-trifluoro-4-(1H-indol-3-yl)pentan-2-one.

Molecular Properties

Compound Name(4S)-1-(benzenesulfonyl)-5,5,5-trifluoro-4-(1H-indol-3-yl)pentan-2-one
PubChem CID11211598
Molecular FormulaC19H16F3NO3S
Molecular Weight395.40 g/mol
Exact Mass395.08
IUPAC Name(4S)-1-(benzenesulfonyl)-5,5,5-trifluoro-4-(1H-indol-3-yl)pentan-2-one
SMILESO=C(C[C@@H](c1c[nH]c2ccccc12)C(F)(F)F)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H16F3NO3S/c20-19(21,22)17(16-11-23-18-9-5-4-8-15(16)18)10-13(24)12-27(25,26)14-6-2-1-3-7-14/h1-9,11,17,23H,10,12H2/t17-/m0/s1
InChIKeyOWTMHQXCOFBOEB-KRWDZBQOSA-N
XLogP4.25
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

propan-2-yl (3S)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate
CID 40521954
propyl (3R)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate
CID 15364989
2,2,2-trichloroethyl (3R)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate
CID 15364996
(2S)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoic acid
CID 2324682
2-amino-4-[4,4,4-trifluoro-3-(1H-indol-3-yl)butyl]sulfanylbutanoic acid
CID 170770656
2-(1H-indol-3-yl)butanedioic acid
CID 588708
ethyl 3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate
CID 4527747
3-(4-fluorophenyl)-3-(1H-indol-3-yl)propanoic acid
CID 3550541
5-fluoro-3-(1H-indol-3-yl)pentanoic acid
CID 175501351
(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethanamine
CID 42553559
(3S)-N-benzyl-3-(1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propanamide
CID 93299390
(3S)-3-(1H-indol-3-yl)pentanoic acid
CID 7446864

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(benzenesulfonyl)-5,5,5-trifluoro-4-(1H-indol-3-yl)pentan-2-one?
The IUPAC name of (4S)-1-(benzenesulfonyl)-5,5,5-trifluoro-4-(1H-indol-3-yl)pentan-2-one (CID 11211598) is (4S)-1-(benzenesulfonyl)-5,5,5-trifluoro-4-(1H-indol-3-yl)pentan-2-one.
What is the SMILES notation for (4S)-1-(benzenesulfonyl)-5,5,5-trifluoro-4-(1H-indol-3-yl)pentan-2-one?
The canonical SMILES for (4S)-1-(benzenesulfonyl)-5,5,5-trifluoro-4-(1H-indol-3-yl)pentan-2-one is O=C(C[C@@H](c1c[nH]c2ccccc12)C(F)(F)F)CS(=O)(=O)c1ccccc1.
What is the InChIKey of (4S)-1-(benzenesulfonyl)-5,5,5-trifluoro-4-(1H-indol-3-yl)pentan-2-one?
The InChIKey is OWTMHQXCOFBOEB-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H16F3NO3S/c20-19(21,22)17(16-11-23-18-9-5-4-8-15(16)18)10-13(24)12-27(25,26)14-6-2-1-3-7-14/h1-9,11,17,23H,10,12H2/t17-/m0/s1.
What are the key properties of (4S)-1-(benzenesulfonyl)-5,5,5-trifluoro-4-(1H-indol-3-yl)pentan-2-one?
(4S)-1-(benzenesulfonyl)-5,5,5-trifluoro-4-(1H-indol-3-yl)pentan-2-one has a molecular weight of 395.40 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(benzenesulfonyl)-5,5,5-trifluoro-4-(1H-indol-3-yl)pentan-2-one is sourced from PubChem (CID 11211598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).