methyl 4-[(3-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate

C17H17NO4S — CID 60534669

IUPACmethyl 4-[(3-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CC(C)c3ccccc32)cc1
InChIInChI=1S/C17H17NO4S/c1-12-11-18(16-6-4-3-5-15(12)16)23(20,21)14-9-7-13(8-10-14)17(19)22-2/h3-10,12H,11H2,1-2H3
InChIKeyWEZNXXAWIVXMTB-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.79
Rot. Bonds3

About methyl 4-[(3-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate

methyl 4-[(3-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate (PubChem CID 60534669) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is methyl 4-[(3-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
PubChem CID60534669
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Namemethyl 4-[(3-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CC(C)c3ccccc32)cc1
InChIInChI=1S/C17H17NO4S/c1-12-11-18(16-6-4-3-5-15(12)16)23(20,21)14-9-7-13(8-10-14)17(19)22-2/h3-10,12H,11H2,1-2H3
InChIKeyWEZNXXAWIVXMTB-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?
The IUPAC name of methyl 4-[(3-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate (CID 60534669) is methyl 4-[(3-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate.
What is the SMILES notation for methyl 4-[(3-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?
The canonical SMILES for methyl 4-[(3-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate is COC(=O)c1ccc(S(=O)(=O)N2CC(C)c3ccccc32)cc1.
What is the InChIKey of methyl 4-[(3-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?
The InChIKey is WEZNXXAWIVXMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-12-11-18(16-6-4-3-5-15(12)16)23(20,21)14-9-7-13(8-10-14)17(19)22-2/h3-10,12H,11H2,1-2H3.
What are the key properties of methyl 4-[(3-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?
methyl 4-[(3-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate has a molecular weight of 331.39 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate is sourced from PubChem (CID 60534669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).