methyl 1-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]-2,3-dihydroindole-5-carboxylate

C22H23NO4S2 — CID 55514167

IUPACmethyl 1-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]-2,3-dihydroindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN2C(=O)COc1ccc(C2SCCCS2)cc1
InChIInChI=1S/C22H23NO4S2/c1-26-21(25)17-5-8-19-16(13-17)9-10-23(19)20(24)14-27-18-6-3-15(4-7-18)22-28-11-2-12-29-22/h3-8,13,22H,2,9-12,14H2,1H3
InChIKeyVYDIBSNWZRVXJP-UHFFFAOYSA-N
MW429.56 g/mol
LogP4.31
Rot. Bonds5

About methyl 1-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]-2,3-dihydroindole-5-carboxylate

methyl 1-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]-2,3-dihydroindole-5-carboxylate (PubChem CID 55514167) has the molecular formula C22H23NO4S2 and a molecular weight of 429.56 g/mol. Its IUPAC name is methyl 1-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]-2,3-dihydroindole-5-carboxylate
PubChem CID55514167
Molecular FormulaC22H23NO4S2
Molecular Weight429.56 g/mol
Exact Mass429.11
IUPAC Namemethyl 1-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]-2,3-dihydroindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN2C(=O)COc1ccc(C2SCCCS2)cc1
InChIInChI=1S/C22H23NO4S2/c1-26-21(25)17-5-8-19-16(13-17)9-10-23(19)20(24)14-27-18-6-3-15(4-7-18)22-28-11-2-12-29-22/h3-8,13,22H,2,9-12,14H2,1H3
InChIKeyVYDIBSNWZRVXJP-UHFFFAOYSA-N
XLogP4.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]-2,3-dihydroindole-5-carboxylate 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
2-[4-(1,3-dithian-2-yl)phenoxy]-1-(7-methyl-2,3-dihydroindol-1-yl)ethanone
CID 112835811
methyl 4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]benzoate
CID 27311133
methyl 3-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-4-methylbenzoate
CID 26285619
methyl 1-(3,3-dimethylbutanoyl)-2,3-dihydroindole-5-carboxylate
CID 86917336
methyl 1-(cyclohexanecarbonyl)-2,3-dihydroindole-5-carboxylate
CID 86917335
2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119560442
methyl 1-(2-methylpropanoyl)-2,3-dihydroindole-5-carboxylate
CID 86917334
methyl 1-[2-(4-pyrrol-1-ylphenyl)acetyl]-2,3-dihydroindole-5-carboxylate
CID 55670956
methyl 1-benzoyl-2,3-dihydroindole-5-carboxylate
CID 10660450
2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
CID 55717889
methyl 1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindole-5-carboxylate
CID 55686184

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]-2,3-dihydroindole-5-carboxylate?
The IUPAC name of methyl 1-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]-2,3-dihydroindole-5-carboxylate (CID 55514167) is methyl 1-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for methyl 1-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for methyl 1-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]-2,3-dihydroindole-5-carboxylate is COC(=O)c1ccc2c(c1)CCN2C(=O)COc1ccc(C2SCCCS2)cc1.
What is the InChIKey of methyl 1-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]-2,3-dihydroindole-5-carboxylate?
The InChIKey is VYDIBSNWZRVXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4S2/c1-26-21(25)17-5-8-19-16(13-17)9-10-23(19)20(24)14-27-18-6-3-15(4-7-18)22-28-11-2-12-29-22/h3-8,13,22H,2,9-12,14H2,1H3.
What are the key properties of methyl 1-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]-2,3-dihydroindole-5-carboxylate?
methyl 1-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]-2,3-dihydroindole-5-carboxylate has a molecular weight of 429.56 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 55514167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).