(2-methylphenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

C19H21NO4S — CID 55472400

IUPAC(2-methylphenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCc1ccccc1COC(=O)c1ccc2c(c1)CC(C)N2S(C)(=O)=O
InChIInChI=1S/C19H21NO4S/c1-13-6-4-5-7-16(13)12-24-19(21)15-8-9-18-17(11-15)10-14(2)20(18)25(3,22)23/h4-9,11,14H,10,12H2,1-3H3
InChIKeyMLCYFAHQMRNBNM-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.06
Rot. Bonds4

About (2-methylphenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

(2-methylphenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (PubChem CID 55472400) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is (2-methylphenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Name(2-methylphenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
PubChem CID55472400
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name(2-methylphenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCc1ccccc1COC(=O)c1ccc2c(c1)CC(C)N2S(C)(=O)=O
InChIInChI=1S/C19H21NO4S/c1-13-6-4-5-7-16(13)12-24-19(21)15-8-9-18-17(11-15)10-14(2)20(18)25(3,22)23/h4-9,11,14H,10,12H2,1-3H3
InChIKeyMLCYFAHQMRNBNM-UHFFFAOYSA-N
XLogP3.06
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chlorophenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55382011
2-(2,6-dimethylphenoxy)ethyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 46691459
(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
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55473738
2-oxopropyl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9063978
(4-bromo-2-fluorophenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55473445
(4-chlorophenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55382144
[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 9162606
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 33404004
[2-(dimethylamino)-2-oxoethyl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064244
(2-oxo-2-thiophen-2-ylethyl) (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064099

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The IUPAC name of (2-methylphenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (CID 55472400) is (2-methylphenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for (2-methylphenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for (2-methylphenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is Cc1ccccc1COC(=O)c1ccc2c(c1)CC(C)N2S(C)(=O)=O.
What is the InChIKey of (2-methylphenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The InChIKey is MLCYFAHQMRNBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-13-6-4-5-7-16(13)12-24-19(21)15-8-9-18-17(11-15)10-14(2)20(18)25(3,22)23/h4-9,11,14H,10,12H2,1-3H3.
What are the key properties of (2-methylphenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
(2-methylphenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate has a molecular weight of 359.45 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 55472400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).