(3S)-1-benzyl-3-benzylsulfanyl-3-[3-(trifluoromethyl)phenyl]indol-2-one

C29H22F3NOS — CID 66575500

IUPAC(3S)-1-benzyl-3-benzylsulfanyl-3-[3-(trifluoromethyl)phenyl]indol-2-one
SMILESO=C1N(Cc2ccccc2)c2ccccc2[C@@]1(SCc1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H22F3NOS/c30-29(31,32)24-15-9-14-23(18-24)28(35-20-22-12-5-2-6-13-22)25-16-7-8-17-26(25)33(27(28)34)19-21-10-3-1-4-11-21/h1-18H,19-20H2/t28-/m0/s1
InChIKeyINQWWBAGJQOGCN-NDEPHWFRSA-N
MW489.56 g/mol
LogP7.43
Rot. Bonds6

About (3S)-1-benzyl-3-benzylsulfanyl-3-[3-(trifluoromethyl)phenyl]indol-2-one

(3S)-1-benzyl-3-benzylsulfanyl-3-[3-(trifluoromethyl)phenyl]indol-2-one (PubChem CID 66575500) has the molecular formula C29H22F3NOS and a molecular weight of 489.56 g/mol. Its IUPAC name is (3S)-1-benzyl-3-benzylsulfanyl-3-[3-(trifluoromethyl)phenyl]indol-2-one.

Molecular Properties

Compound Name(3S)-1-benzyl-3-benzylsulfanyl-3-[3-(trifluoromethyl)phenyl]indol-2-one
PubChem CID66575500
Molecular FormulaC29H22F3NOS
Molecular Weight489.56 g/mol
Exact Mass489.14
IUPAC Name(3S)-1-benzyl-3-benzylsulfanyl-3-[3-(trifluoromethyl)phenyl]indol-2-one
SMILESO=C1N(Cc2ccccc2)c2ccccc2[C@@]1(SCc1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H22F3NOS/c30-29(31,32)24-15-9-14-23(18-24)28(35-20-22-12-5-2-6-13-22)25-16-7-8-17-26(25)33(27(28)34)19-21-10-3-1-4-11-21/h1-18H,19-20H2/t28-/m0/s1
InChIKeyINQWWBAGJQOGCN-NDEPHWFRSA-N
XLogP7.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.56
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-3-(iodomethyl)-3-phenyl-5-(trifluoromethyl)indol-2-one
CID 138984763
1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one
CID 17138691
(3S)-1,3-dibenzyl-3-benzylsulfanylindol-2-one
CID 122210430
3-phenyl-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 3733061
1,3-bis(4-methylphenyl)-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[imidazolidine-2,3'-indole]-2'-one
CID 5306160
(3aS,4S,8aR,8bS)-1'-benzyl-2-[3-(trifluoromethyl)phenyl]spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 98076307
(3S)-1-[(3-fluorophenyl)methyl]-3-hydroxy-3-phenylindol-2-one
CID 95095514
(3R)-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-one
CID 40823101
1'-[(3-chlorophenyl)methyl]-1,1-dioxo-3-[3-(trifluoromethyl)phenyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 22424744
3-(4-fluorophenyl)-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 20922317
(2R)-2-amino-3-[[2-[3-(trifluoromethyl)phenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]sulfanyl]propanoic acid
CID 122195344
5-benzyl-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one
CID 46375403

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-benzylsulfanyl-3-[3-(trifluoromethyl)phenyl]indol-2-one?
The IUPAC name of (3S)-1-benzyl-3-benzylsulfanyl-3-[3-(trifluoromethyl)phenyl]indol-2-one (CID 66575500) is (3S)-1-benzyl-3-benzylsulfanyl-3-[3-(trifluoromethyl)phenyl]indol-2-one.
What is the SMILES notation for (3S)-1-benzyl-3-benzylsulfanyl-3-[3-(trifluoromethyl)phenyl]indol-2-one?
The canonical SMILES for (3S)-1-benzyl-3-benzylsulfanyl-3-[3-(trifluoromethyl)phenyl]indol-2-one is O=C1N(Cc2ccccc2)c2ccccc2[C@@]1(SCc1ccccc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3S)-1-benzyl-3-benzylsulfanyl-3-[3-(trifluoromethyl)phenyl]indol-2-one?
The InChIKey is INQWWBAGJQOGCN-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H22F3NOS/c30-29(31,32)24-15-9-14-23(18-24)28(35-20-22-12-5-2-6-13-22)25-16-7-8-17-26(25)33(27(28)34)19-21-10-3-1-4-11-21/h1-18H,19-20H2/t28-/m0/s1.
What are the key properties of (3S)-1-benzyl-3-benzylsulfanyl-3-[3-(trifluoromethyl)phenyl]indol-2-one?
(3S)-1-benzyl-3-benzylsulfanyl-3-[3-(trifluoromethyl)phenyl]indol-2-one has a molecular weight of 489.56 g/mol, XLogP of 7.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-benzylsulfanyl-3-[3-(trifluoromethyl)phenyl]indol-2-one is sourced from PubChem (CID 66575500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).