(2,6-dimethylphenyl) (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

C19H21NO4S — CID 8777243

IUPAC(2,6-dimethylphenyl) (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCc1cccc(C)c1OC(=O)c1ccc2c(c1)C[C@H](C)N2S(C)(=O)=O
InChIInChI=1S/C19H21NO4S/c1-12-6-5-7-13(2)18(12)24-19(21)15-8-9-17-16(11-15)10-14(3)20(17)25(4,22)23/h5-9,11,14H,10H2,1-4H3/t14-/m0/s1
InChIKeyZHVITNFQDFGMRI-AWEZNQCLSA-N
MW359.45 g/mol
LogP3.23
Rot. Bonds3

About (2,6-dimethylphenyl) (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

(2,6-dimethylphenyl) (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (PubChem CID 8777243) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is (2,6-dimethylphenyl) (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
PubChem CID8777243
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name(2,6-dimethylphenyl) (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCc1cccc(C)c1OC(=O)c1ccc2c(c1)C[C@H](C)N2S(C)(=O)=O
InChIInChI=1S/C19H21NO4S/c1-12-6-5-7-13(2)18(12)24-19(21)15-8-9-17-16(11-15)10-14(3)20(17)25(4,22)23/h5-9,11,14H,10H2,1-4H3/t14-/m0/s1
InChIKeyZHVITNFQDFGMRI-AWEZNQCLSA-N
XLogP3.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dimethylphenyl) (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8777244
2-(2,6-dimethylphenoxy)ethyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 46691459
(2-methylphenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55472400
(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylic acid
CID 7129137
2-oxopropyl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9063978
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 9271143
[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8993127
[2-(dimethylamino)-2-oxoethyl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064244
1,3-benzodioxol-5-yl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8777256
(2-oxo-1,2-diphenylethyl) 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 43019018
(4-benzamidophenyl) 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55383877
2-methyl-N-(2-methyl-6-propan-2-ylphenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 78808921

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The IUPAC name of (2,6-dimethylphenyl) (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (CID 8777243) is (2,6-dimethylphenyl) (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for (2,6-dimethylphenyl) (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for (2,6-dimethylphenyl) (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is Cc1cccc(C)c1OC(=O)c1ccc2c(c1)C[C@H](C)N2S(C)(=O)=O.
What is the InChIKey of (2,6-dimethylphenyl) (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The InChIKey is ZHVITNFQDFGMRI-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-12-6-5-7-13(2)18(12)24-19(21)15-8-9-17-16(11-15)10-14(3)20(17)25(4,22)23/h5-9,11,14H,10H2,1-4H3/t14-/m0/s1.
What are the key properties of (2,6-dimethylphenyl) (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
(2,6-dimethylphenyl) (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate has a molecular weight of 359.45 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 8777243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).