1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[4-(methylaminosulfanyl)phenyl]indol-2-one

C22H18F2N2O2S — CID 171797086

IUPAC1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[4-(methylaminosulfanyl)phenyl]indol-2-one
SMILESCNSc1ccc(C2(O)C(=O)N(Cc3ccc(F)c(F)c3)c3ccccc32)cc1
InChIInChI=1S/C22H18F2N2O2S/c1-25-29-16-9-7-15(8-10-16)22(28)17-4-2-3-5-20(17)26(21(22)27)13-14-6-11-18(23)19(24)12-14/h2-12,25,28H,13H2,1H3
InChIKeyGBHMODFDYVLVRJ-UHFFFAOYSA-N
MW412.46 g/mol
LogP3.97
Rot. Bonds5

About 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[4-(methylaminosulfanyl)phenyl]indol-2-one

1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[4-(methylaminosulfanyl)phenyl]indol-2-one (PubChem CID 171797086) has the molecular formula C22H18F2N2O2S and a molecular weight of 412.46 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[4-(methylaminosulfanyl)phenyl]indol-2-one.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[4-(methylaminosulfanyl)phenyl]indol-2-one
PubChem CID171797086
Molecular FormulaC22H18F2N2O2S
Molecular Weight412.46 g/mol
Exact Mass412.11
IUPAC Name1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[4-(methylaminosulfanyl)phenyl]indol-2-one
SMILESCNSc1ccc(C2(O)C(=O)N(Cc3ccc(F)c(F)c3)c3ccccc32)cc1
InChIInChI=1S/C22H18F2N2O2S/c1-25-29-16-9-7-15(8-10-16)22(28)17-4-2-3-5-20(17)26(21(22)27)13-14-6-11-18(23)19(24)12-14/h2-12,25,28H,13H2,1H3
InChIKeyGBHMODFDYVLVRJ-UHFFFAOYSA-N
XLogP3.97
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-Benzyl-3-hydroxy-3-phenyl-1,3-dihydro-indol-2-one
CID 11141594
N-(2-(3-Hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)ethyl)-3-phenylacrylamide
CID 5384886
3-Hydroxy-3-phenyl-1-(piperidin-4-ylmethyl)indol-2-one;hydrochloride
CID 155544672
1-[(1-Benzylpiperidin-4-yl)methyl]-3-hydroxy-3-phenylindol-2-one
CID 155550824
1-Benzyl-5-fluoro-3-hydroxy-3-prop-2-enylindol-2-one
CID 101547754
1-Benzyl-3-methyl-3-hydroxyoxindole
CID 368243
(3S)-1-benzyl-3-hydroxy-3-(2-phenylethynyl)-7-(trifluoromethyl)indol-2-one
CID 134955693
1-benzyl-6-fluoro-3-hydroxy-3-(1-methyl-2-oxo-3H-indol-3-yl)indol-2-one
CID 71729331
(3R)-5-fluoro-3-hydroxy-1-(2-phenylethyl)-3-sulfanylindol-2-one
CID 134812628
(3R)-1-benzyl-5-fluoro-3-hydroxy-3-[(E,1S)-1-phenylpent-2-enyl]indol-2-one
CID 49781771
(3R)-1-benzyl-5-fluoro-3-hydroxy-3-phenylindol-2-one
CID 102344564
1-Benzyl-3-hydroxy-5-iodo-3-(trifluoromethyl)indolin-2-one
CID 129843499

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[4-(methylaminosulfanyl)phenyl]indol-2-one?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[4-(methylaminosulfanyl)phenyl]indol-2-one (CID 171797086) is 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[4-(methylaminosulfanyl)phenyl]indol-2-one.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[4-(methylaminosulfanyl)phenyl]indol-2-one?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[4-(methylaminosulfanyl)phenyl]indol-2-one is CNSc1ccc(C2(O)C(=O)N(Cc3ccc(F)c(F)c3)c3ccccc32)cc1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[4-(methylaminosulfanyl)phenyl]indol-2-one?
The InChIKey is GBHMODFDYVLVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O2S/c1-25-29-16-9-7-15(8-10-16)22(28)17-4-2-3-5-20(17)26(21(22)27)13-14-6-11-18(23)19(24)12-14/h2-12,25,28H,13H2,1H3.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[4-(methylaminosulfanyl)phenyl]indol-2-one?
1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[4-(methylaminosulfanyl)phenyl]indol-2-one has a molecular weight of 412.46 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[4-(methylaminosulfanyl)phenyl]indol-2-one is sourced from PubChem (CID 171797086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).