(3S)-1,3-dibenzyl-3-benzylsulfanylindol-2-one

C29H25NOS — CID 122210430

IUPAC(3S)-1,3-dibenzyl-3-benzylsulfanylindol-2-one
SMILESO=C1N(Cc2ccccc2)c2ccccc2[C@]1(Cc1ccccc1)SCc1ccccc1
InChIInChI=1S/C29H25NOS/c31-28-29(20-23-12-4-1-5-13-23,32-22-25-16-8-3-9-17-25)26-18-10-11-19-27(26)30(28)21-24-14-6-2-7-15-24/h1-19H,20-22H2/t29-/m0/s1
InChIKeyUTKWDEXCYXHPBC-LJAQVGFWSA-N
MW435.59 g/mol
LogP6.60
Rot. Bonds7

About (3S)-1,3-dibenzyl-3-benzylsulfanylindol-2-one

(3S)-1,3-dibenzyl-3-benzylsulfanylindol-2-one (PubChem CID 122210430) has the molecular formula C29H25NOS and a molecular weight of 435.59 g/mol. Its IUPAC name is (3S)-1,3-dibenzyl-3-benzylsulfanylindol-2-one.

Molecular Properties

Compound Name(3S)-1,3-dibenzyl-3-benzylsulfanylindol-2-one
PubChem CID122210430
Molecular FormulaC29H25NOS
Molecular Weight435.59 g/mol
Exact Mass435.17
IUPAC Name(3S)-1,3-dibenzyl-3-benzylsulfanylindol-2-one
SMILESO=C1N(Cc2ccccc2)c2ccccc2[C@]1(Cc1ccccc1)SCc1ccccc1
InChIInChI=1S/C29H25NOS/c31-28-29(20-23-12-4-1-5-13-23,32-22-25-16-8-3-9-17-25)26-18-10-11-19-27(26)30(28)21-24-14-6-2-7-15-24/h1-19H,20-22H2/t29-/m0/s1
InChIKeyUTKWDEXCYXHPBC-LJAQVGFWSA-N
XLogP6.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 102179958
1'-benzylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 7036178
(3S)-1-benzyl-3-benzylsulfanyl-3-[3-(trifluoromethyl)phenyl]indol-2-one
CID 66575500
(3S)-3-benzyl-3-benzylsulfanyl-1-benzofuran-2-one
CID 162399233
1,3-dibenzyl-3-(2-methoxyphenyl)indol-2-one
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1'-benzylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 24714506
1-benzyl-3-(2-bromoethyl)-3-methylindol-2-one
CID 166448944
1-benzyl-3,3-dimethylindole-2-thione
CID 848846
(3S)-1-benzyl-3-hydroxy-3-[(2R)-2-hydroxypropyl]indol-2-one
CID 9177438
(3R)-1-benzyl-3-hydroxy-3-phenacylindol-2-one
CID 7014468
1,3-dibenzyl-3-hydroxyquinoline-2,4-dione
CID 11428277
(3R)-1-benzyl-3-[(4-bromophenyl)methyl]-3-(N-hydroxyanilino)indol-2-one
CID 56934764

Frequently Asked Questions

What is the IUPAC name of (3S)-1,3-dibenzyl-3-benzylsulfanylindol-2-one?
The IUPAC name of (3S)-1,3-dibenzyl-3-benzylsulfanylindol-2-one (CID 122210430) is (3S)-1,3-dibenzyl-3-benzylsulfanylindol-2-one.
What is the SMILES notation for (3S)-1,3-dibenzyl-3-benzylsulfanylindol-2-one?
The canonical SMILES for (3S)-1,3-dibenzyl-3-benzylsulfanylindol-2-one is O=C1N(Cc2ccccc2)c2ccccc2[C@]1(Cc1ccccc1)SCc1ccccc1.
What is the InChIKey of (3S)-1,3-dibenzyl-3-benzylsulfanylindol-2-one?
The InChIKey is UTKWDEXCYXHPBC-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H25NOS/c31-28-29(20-23-12-4-1-5-13-23,32-22-25-16-8-3-9-17-25)26-18-10-11-19-27(26)30(28)21-24-14-6-2-7-15-24/h1-19H,20-22H2/t29-/m0/s1.
What are the key properties of (3S)-1,3-dibenzyl-3-benzylsulfanylindol-2-one?
(3S)-1,3-dibenzyl-3-benzylsulfanylindol-2-one has a molecular weight of 435.59 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,3-dibenzyl-3-benzylsulfanylindol-2-one is sourced from PubChem (CID 122210430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).