methyl 1-(2,5-dimethylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate

C18H19NO4S — CID 31756213

IUPACmethyl 1-(2,5-dimethylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C18H19NO4S/c1-12-4-5-13(2)17(10-12)24(21,22)19-9-8-14-11-15(18(20)23-3)6-7-16(14)19/h4-7,10-11H,8-9H2,1-3H3
InChIKeyHXSJXBHPQMHRON-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.84
Rot. Bonds3

About methyl 1-(2,5-dimethylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate

methyl 1-(2,5-dimethylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate (PubChem CID 31756213) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is methyl 1-(2,5-dimethylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,5-dimethylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate
PubChem CID31756213
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Namemethyl 1-(2,5-dimethylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C18H19NO4S/c1-12-4-5-13(2)17(10-12)24(21,22)19-9-8-14-11-15(18(20)23-3)6-7-16(14)19/h4-7,10-11H,8-9H2,1-3H3
InChIKeyHXSJXBHPQMHRON-UHFFFAOYSA-N
XLogP2.84
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(2,3,4-trifluorophenyl)sulfonyl-2,3-dihydroindole-5-carboxylate
CID 31756320
methyl 1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate
CID 55589959
1-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]ethanone
CID 110737439
methyl 4-chloro-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzoate
CID 30872303
dimethyl 2-[(5-sulfamoyl-2,3-dihydroindol-1-yl)sulfonyl]benzene-1,4-dicarboxylate
CID 24563282
methyl 2-[(6-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoate
CID 51170271
methyl 1-benzylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 47019071
methyl 1-[(2S)-2-methoxypropyl]sulfonyl-2,3-dihydroindole-5-carboxylate
CID 129479747
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 26283470
methyl 3-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxybenzoate
CID 71865336
1-(3-chloro-4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylic acid
CID 78873415
methyl 4-methyl-3-piperazin-1-ylsulfonylbenzoate;hydrochloride
CID 119961823

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,5-dimethylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate?
The IUPAC name of methyl 1-(2,5-dimethylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate (CID 31756213) is methyl 1-(2,5-dimethylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for methyl 1-(2,5-dimethylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for methyl 1-(2,5-dimethylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate is COC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1cc(C)ccc1C.
What is the InChIKey of methyl 1-(2,5-dimethylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate?
The InChIKey is HXSJXBHPQMHRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-12-4-5-13(2)17(10-12)24(21,22)19-9-8-14-11-15(18(20)23-3)6-7-16(14)19/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of methyl 1-(2,5-dimethylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate?
methyl 1-(2,5-dimethylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate has a molecular weight of 345.42 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,5-dimethylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 31756213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).