ethyl 1-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)-5,6-dihydroindole-2-carboxylate

C22H27NO4S — CID 90391857

IUPACethyl 1-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)-5,6-dihydroindole-2-carboxylate
SMILESCCOC(=O)c1cc2c(n1S(=O)(=O)c1ccc(C)cc1)=CCC(CC(C)C)C=2
InChIInChI=1S/C22H27NO4S/c1-5-27-22(24)21-14-18-13-17(12-15(2)3)8-11-20(18)23(21)28(25,26)19-9-6-16(4)7-10-19/h6-7,9-11,13-15,17H,5,8,12H2,1-4H3
InChIKeyWGBSJBYTDKVGTE-UHFFFAOYSA-N
MW401.53 g/mol
LogP2.84
Rot. Bonds6

About ethyl 1-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)-5,6-dihydroindole-2-carboxylate

ethyl 1-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)-5,6-dihydroindole-2-carboxylate (PubChem CID 90391857) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is ethyl 1-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)-5,6-dihydroindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)-5,6-dihydroindole-2-carboxylate
PubChem CID90391857
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Nameethyl 1-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)-5,6-dihydroindole-2-carboxylate
SMILESCCOC(=O)c1cc2c(n1S(=O)(=O)c1ccc(C)cc1)=CCC(CC(C)C)C=2
InChIInChI=1S/C22H27NO4S/c1-5-27-22(24)21-14-18-13-17(12-15(2)3)8-11-20(18)23(21)28(25,26)19-9-6-16(4)7-10-19/h6-7,9-11,13-15,17H,5,8,12H2,1-4H3
InChIKeyWGBSJBYTDKVGTE-UHFFFAOYSA-N
XLogP2.84
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 164851424
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ethyl (5R)-3-hydroxy-5-methyl-2-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-pyridazine-6-carboxylate
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lithium;magnesium;ethyl 1-(4-methylphenyl)sulfonyl-3H-indol-3-ide-2-carboxylate;dichloride
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)-5,6-dihydroindole-2-carboxylate?
The IUPAC name of ethyl 1-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)-5,6-dihydroindole-2-carboxylate (CID 90391857) is ethyl 1-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)-5,6-dihydroindole-2-carboxylate.
What is the SMILES notation for ethyl 1-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)-5,6-dihydroindole-2-carboxylate?
The canonical SMILES for ethyl 1-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)-5,6-dihydroindole-2-carboxylate is CCOC(=O)c1cc2c(n1S(=O)(=O)c1ccc(C)cc1)=CCC(CC(C)C)C=2.
What is the InChIKey of ethyl 1-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)-5,6-dihydroindole-2-carboxylate?
The InChIKey is WGBSJBYTDKVGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-5-27-22(24)21-14-18-13-17(12-15(2)3)8-11-20(18)23(21)28(25,26)19-9-6-16(4)7-10-19/h6-7,9-11,13-15,17H,5,8,12H2,1-4H3.
What are the key properties of ethyl 1-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)-5,6-dihydroindole-2-carboxylate?
ethyl 1-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)-5,6-dihydroindole-2-carboxylate has a molecular weight of 401.53 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)-5,6-dihydroindole-2-carboxylate is sourced from PubChem (CID 90391857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).