1-(2,3-dihydroindol-1-yl)-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]ethanone

C18H19NO2S — CID 110006989

IUPAC1-(2,3-dihydroindol-1-yl)-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]ethanone
SMILESO=C(CSCc1ccc(CO)cc1)N1CCc2ccccc21
InChIInChI=1S/C18H19NO2S/c20-11-14-5-7-15(8-6-14)12-22-13-18(21)19-10-9-16-3-1-2-4-17(16)19/h1-8,20H,9-13H2
InChIKeyAMWDDGLBRFELJK-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.00
Rot. Bonds5

About 1-(2,3-dihydroindol-1-yl)-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]ethanone

1-(2,3-dihydroindol-1-yl)-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]ethanone (PubChem CID 110006989) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]ethanone
PubChem CID110006989
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]ethanone
SMILESO=C(CSCc1ccc(CO)cc1)N1CCc2ccccc21
InChIInChI=1S/C18H19NO2S/c20-11-14-5-7-15(8-6-14)12-22-13-18(21)19-10-9-16-3-1-2-4-17(16)19/h1-8,20H,9-13H2
InChIKeyAMWDDGLBRFELJK-UHFFFAOYSA-N
XLogP3.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydroindol-1-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethanone
CID 134017012
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
1,6-bis(2,3-dihydroindol-1-yl)hexane-1,6-dione
CID 3096475
1-(2,3-dihydroindol-1-yl)-3-[(4-ethylsulfonylphenyl)methylsulfanyl]propan-1-one
CID 167981142
2-(2-chlorophenyl)sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone
CID 2382799
1-(2,3-dihydroindol-1-yl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]ethanone
CID 3405769
methyl 3-(2,3-dihydroindol-1-yl)-3-oxopropanoate
CID 8990559
2-benzhydrylsulfanyl-1-(2,3-dihydroindol-1-yl)ethanone
CID 18275650
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2,3-dihydroxypropylsulfanyl)ethanone
CID 79682307
2-(4-chlorophenyl)sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone
CID 738382
2-(2,3-dihydroindol-1-yl)-2-oxoethanesulfonyl chloride
CID 99980595
1-(2,3-dihydroindol-1-yl)-2-pyrrol-1-ylethanone
CID 3245732

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]ethanone (CID 110006989) is 1-(2,3-dihydroindol-1-yl)-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]ethanone is O=C(CSCc1ccc(CO)cc1)N1CCc2ccccc21.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]ethanone?
The InChIKey is AMWDDGLBRFELJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S/c20-11-14-5-7-15(8-6-14)12-22-13-18(21)19-10-9-16-3-1-2-4-17(16)19/h1-8,20H,9-13H2.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]ethanone?
1-(2,3-dihydroindol-1-yl)-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]ethanone has a molecular weight of 313.42 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]ethanone is sourced from PubChem (CID 110006989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).