[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

C21H23NO5S3 — CID 16562030

IUPAC[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCOc1cc(C2SCCS2)ccc1OC(=O)c1ccc2c(c1)CC(C)N2S(C)(=O)=O
InChIInChI=1S/C21H23NO5S3/c1-13-10-16-11-14(4-6-17(16)22(13)30(3,24)25)20(23)27-18-7-5-15(12-19(18)26-2)21-28-8-9-29-21/h4-7,11-13,21H,8-10H2,1-3H3
InChIKeyQTFHFMKOVLKXGL-UHFFFAOYSA-N
MW465.62 g/mol
LogP4.10
Rot. Bonds5

About [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (PubChem CID 16562030) has the molecular formula C21H23NO5S3 and a molecular weight of 465.62 g/mol. Its IUPAC name is [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Name[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
PubChem CID16562030
Molecular FormulaC21H23NO5S3
Molecular Weight465.62 g/mol
Exact Mass465.07
IUPAC Name[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCOc1cc(C2SCCS2)ccc1OC(=O)c1ccc2c(c1)CC(C)N2S(C)(=O)=O
InChIInChI=1S/C21H23NO5S3/c1-13-10-16-11-14(4-6-17(16)22(13)30(3,24)25)20(23)27-18-7-5-15(12-19(18)26-2)21-28-8-9-29-21/h4-7,11-13,21H,8-10H2,1-3H3
InChIKeyQTFHFMKOVLKXGL-UHFFFAOYSA-N
XLogP4.10
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55423003
(2,6-dimethylphenyl) (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8777243
(2,6-dimethylphenyl) (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8777244
(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylic acid
CID 7129137
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-nitrobenzoate
CID 7992826
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16561360
2-oxopropyl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9063978
1,3-benzodioxol-5-yl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8777256
[2-(2-methoxyanilino)-2-oxoethyl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064083
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55423050
(4-chlorophenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55382144
N-[(2-methoxynaphthalen-1-yl)methyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 55567472

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The IUPAC name of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (CID 16562030) is [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is COc1cc(C2SCCS2)ccc1OC(=O)c1ccc2c(c1)CC(C)N2S(C)(=O)=O.
What is the InChIKey of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The InChIKey is QTFHFMKOVLKXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S3/c1-13-10-16-11-14(4-6-17(16)22(13)30(3,24)25)20(23)27-18-7-5-15(12-19(18)26-2)21-28-8-9-29-21/h4-7,11-13,21H,8-10H2,1-3H3.
What are the key properties of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate has a molecular weight of 465.62 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 16562030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).