2-[4-(1,3-dithian-2-yl)phenoxy]-1-(7-methyl-2,3-dihydroindol-1-yl)ethanone

C21H23NO2S2 — CID 112835811

IUPAC2-[4-(1,3-dithian-2-yl)phenoxy]-1-(7-methyl-2,3-dihydroindol-1-yl)ethanone
SMILESCc1cccc2c1N(C(=O)COc1ccc(C3SCCCS3)cc1)CC2
InChIInChI=1S/C21H23NO2S2/c1-15-4-2-5-16-10-11-22(20(15)16)19(23)14-24-18-8-6-17(7-9-18)21-25-12-3-13-26-21/h2,4-9,21H,3,10-14H2,1H3
InChIKeyITJUAQSVNSHPMJ-UHFFFAOYSA-N
MW385.55 g/mol
LogP4.83
Rot. Bonds4

About 2-[4-(1,3-dithian-2-yl)phenoxy]-1-(7-methyl-2,3-dihydroindol-1-yl)ethanone

2-[4-(1,3-dithian-2-yl)phenoxy]-1-(7-methyl-2,3-dihydroindol-1-yl)ethanone (PubChem CID 112835811) has the molecular formula C21H23NO2S2 and a molecular weight of 385.55 g/mol. Its IUPAC name is 2-[4-(1,3-dithian-2-yl)phenoxy]-1-(7-methyl-2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(1,3-dithian-2-yl)phenoxy]-1-(7-methyl-2,3-dihydroindol-1-yl)ethanone
PubChem CID112835811
Molecular FormulaC21H23NO2S2
Molecular Weight385.55 g/mol
Exact Mass385.12
IUPAC Name2-[4-(1,3-dithian-2-yl)phenoxy]-1-(7-methyl-2,3-dihydroindol-1-yl)ethanone
SMILESCc1cccc2c1N(C(=O)COc1ccc(C3SCCCS3)cc1)CC2
InChIInChI=1S/C21H23NO2S2/c1-15-4-2-5-16-10-11-22(20(15)16)19(23)14-24-18-8-6-17(7-9-18)21-25-12-3-13-26-21/h2,4-9,21H,3,10-14H2,1H3
InChIKeyITJUAQSVNSHPMJ-UHFFFAOYSA-N
XLogP4.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-(1,3-dithian-2-yl)phenoxy]-1-(7-methyl-2,3-dihydroindol-1-yl)ethanone with MolForge

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Related Compounds

1-(2,3-dihydroindol-1-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]ethanone
CID 17446546
methyl 1-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]-2,3-dihydroindole-5-carboxylate
CID 55514167
2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119560442
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(2-ethyl-6-methylphenyl)acetamide
CID 55382007
1-(7-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 23566601
7-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]chromen-2-one
CID 51289110
1-(4-aminopiperidin-1-yl)-2-[4-(1,3-dithian-2-yl)phenoxy]ethanone
CID 119373508
2-methoxy-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 60721467
2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
CID 55717889
(2R)-1-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]pyrrolidine-2-carboxylic acid
CID 119371261
2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 55950074
2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]ethanone
CID 55867248

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dithian-2-yl)phenoxy]-1-(7-methyl-2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 2-[4-(1,3-dithian-2-yl)phenoxy]-1-(7-methyl-2,3-dihydroindol-1-yl)ethanone (CID 112835811) is 2-[4-(1,3-dithian-2-yl)phenoxy]-1-(7-methyl-2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 2-[4-(1,3-dithian-2-yl)phenoxy]-1-(7-methyl-2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 2-[4-(1,3-dithian-2-yl)phenoxy]-1-(7-methyl-2,3-dihydroindol-1-yl)ethanone is Cc1cccc2c1N(C(=O)COc1ccc(C3SCCCS3)cc1)CC2.
What is the InChIKey of 2-[4-(1,3-dithian-2-yl)phenoxy]-1-(7-methyl-2,3-dihydroindol-1-yl)ethanone?
The InChIKey is ITJUAQSVNSHPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2S2/c1-15-4-2-5-16-10-11-22(20(15)16)19(23)14-24-18-8-6-17(7-9-18)21-25-12-3-13-26-21/h2,4-9,21H,3,10-14H2,1H3.
What are the key properties of 2-[4-(1,3-dithian-2-yl)phenoxy]-1-(7-methyl-2,3-dihydroindol-1-yl)ethanone?
2-[4-(1,3-dithian-2-yl)phenoxy]-1-(7-methyl-2,3-dihydroindol-1-yl)ethanone has a molecular weight of 385.55 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dithian-2-yl)phenoxy]-1-(7-methyl-2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 112835811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).