methyl 1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-4-carboxylate

C17H17NO4S — CID 100943904

IUPACmethyl 1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-4-carboxylate
SMILESCOC(=O)c1cccc2c1CCN2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H17NO4S/c1-12-6-8-13(9-7-12)23(20,21)18-11-10-14-15(17(19)22-2)4-3-5-16(14)18/h3-9H,10-11H2,1-2H3
InChIKeyWOLPWKDGWJOBOA-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.53
Rot. Bonds3

About methyl 1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-4-carboxylate

methyl 1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-4-carboxylate (PubChem CID 100943904) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is methyl 1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-4-carboxylate
PubChem CID100943904
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Namemethyl 1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-4-carboxylate
SMILESCOC(=O)c1cccc2c1CCN2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H17NO4S/c1-12-6-8-13(9-7-12)23(20,21)18-11-10-14-15(17(19)22-2)4-3-5-16(14)18/h3-9H,10-11H2,1-2H3
InChIKeyWOLPWKDGWJOBOA-UHFFFAOYSA-N
XLogP2.53
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-4-carboxylate?
The IUPAC name of methyl 1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-4-carboxylate (CID 100943904) is methyl 1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-4-carboxylate.
What is the SMILES notation for methyl 1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-4-carboxylate?
The canonical SMILES for methyl 1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-4-carboxylate is COC(=O)c1cccc2c1CCN2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-4-carboxylate?
The InChIKey is WOLPWKDGWJOBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-12-6-8-13(9-7-12)23(20,21)18-11-10-14-15(17(19)22-2)4-3-5-16(14)18/h3-9H,10-11H2,1-2H3.
What are the key properties of methyl 1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-4-carboxylate?
methyl 1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-4-carboxylate has a molecular weight of 331.39 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-4-carboxylate is sourced from PubChem (CID 100943904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).