1-(2,3-dihydroindol-1-yl)-3-[(4-ethylsulfonylphenyl)methylsulfanyl]propan-1-one

C20H23NO3S2 — CID 167981142

IUPAC1-(2,3-dihydroindol-1-yl)-3-[(4-ethylsulfonylphenyl)methylsulfanyl]propan-1-one
SMILESCCS(=O)(=O)c1ccc(CSCCC(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C20H23NO3S2/c1-2-26(23,24)18-9-7-16(8-10-18)15-25-14-12-20(22)21-13-11-17-5-3-4-6-19(17)21/h3-10H,2,11-15H2,1H3
InChIKeyMXQVUVDEIWVJCW-UHFFFAOYSA-N
MW389.54 g/mol
LogP3.69
Rot. Bonds7

About 1-(2,3-dihydroindol-1-yl)-3-[(4-ethylsulfonylphenyl)methylsulfanyl]propan-1-one

1-(2,3-dihydroindol-1-yl)-3-[(4-ethylsulfonylphenyl)methylsulfanyl]propan-1-one (PubChem CID 167981142) has the molecular formula C20H23NO3S2 and a molecular weight of 389.54 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-3-[(4-ethylsulfonylphenyl)methylsulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-3-[(4-ethylsulfonylphenyl)methylsulfanyl]propan-1-one
PubChem CID167981142
Molecular FormulaC20H23NO3S2
Molecular Weight389.54 g/mol
Exact Mass389.11
IUPAC Name1-(2,3-dihydroindol-1-yl)-3-[(4-ethylsulfonylphenyl)methylsulfanyl]propan-1-one
SMILESCCS(=O)(=O)c1ccc(CSCCC(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C20H23NO3S2/c1-2-26(23,24)18-9-7-16(8-10-18)15-25-14-12-20(22)21-13-11-17-5-3-4-6-19(17)21/h3-10H,2,11-15H2,1H3
InChIKeyMXQVUVDEIWVJCW-UHFFFAOYSA-N
XLogP3.69
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
3-(4-bromophenyl)sulfonyl-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 4087818
1-(3,4-dihydro-2H-quinolin-1-yl)-3-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]sulfanylpropan-1-one
CID 3609864
1-(2,3-dihydroindol-1-yl)-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]ethanone
CID 110006989
1,6-bis(2,3-dihydroindol-1-yl)hexane-1,6-dione
CID 3096475
1-(2,3-dihydroindol-1-yl)undecan-1-one
CID 4052782
1-(2,3-dihydroindol-1-yl)nonan-1-one
CID 3742272
3-(4-chlorophenyl)sulfanyl-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 17257492
1-(2,3-dihydroindol-1-yl)-3-(4-ethylanilino)propan-1-one
CID 109034726
2-(2,3-dihydroindol-1-yl)-2-oxoethanesulfonyl chloride
CID 99980595
N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]acetamide
CID 47109240
1,3-bis(2,3-dihydroindol-1-yl)propan-1-one
CID 109034718

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-3-[(4-ethylsulfonylphenyl)methylsulfanyl]propan-1-one?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-3-[(4-ethylsulfonylphenyl)methylsulfanyl]propan-1-one (CID 167981142) is 1-(2,3-dihydroindol-1-yl)-3-[(4-ethylsulfonylphenyl)methylsulfanyl]propan-1-one.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-3-[(4-ethylsulfonylphenyl)methylsulfanyl]propan-1-one?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-3-[(4-ethylsulfonylphenyl)methylsulfanyl]propan-1-one is CCS(=O)(=O)c1ccc(CSCCC(=O)N2CCc3ccccc32)cc1.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-3-[(4-ethylsulfonylphenyl)methylsulfanyl]propan-1-one?
The InChIKey is MXQVUVDEIWVJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S2/c1-2-26(23,24)18-9-7-16(8-10-18)15-25-14-12-20(22)21-13-11-17-5-3-4-6-19(17)21/h3-10H,2,11-15H2,1H3.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-3-[(4-ethylsulfonylphenyl)methylsulfanyl]propan-1-one?
1-(2,3-dihydroindol-1-yl)-3-[(4-ethylsulfonylphenyl)methylsulfanyl]propan-1-one has a molecular weight of 389.54 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-3-[(4-ethylsulfonylphenyl)methylsulfanyl]propan-1-one is sourced from PubChem (CID 167981142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).