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

C17H16FNO4S — CID 47946190

IUPACmethyl 4-fluoro-3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
SMILESCOC(=O)c1ccc(F)c(S(=O)(=O)N2c3ccccc3CC2C)c1
InChIInChI=1S/C17H16FNO4S/c1-11-9-12-5-3-4-6-15(12)19(11)24(21,22)16-10-13(17(20)23-2)7-8-14(16)18/h3-8,10-11H,9H2,1-2H3
InChIKeyTYWCXJSYVAOKRG-UHFFFAOYSA-N
MW349.38 g/mol
LogP2.75
Rot. Bonds3

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

methyl 4-fluoro-3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate (PubChem CID 47946190) has the molecular formula C17H16FNO4S and a molecular weight of 349.38 g/mol. Its IUPAC name is methyl 4-fluoro-3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
PubChem CID47946190
Molecular FormulaC17H16FNO4S
Molecular Weight349.38 g/mol
Exact Mass349.08
IUPAC Namemethyl 4-fluoro-3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
SMILESCOC(=O)c1ccc(F)c(S(=O)(=O)N2c3ccccc3CC2C)c1
InChIInChI=1S/C17H16FNO4S/c1-11-9-12-5-3-4-6-15(12)19(11)24(21,22)16-10-13(17(20)23-2)7-8-14(16)18/h3-8,10-11H,9H2,1-2H3
InChIKeyTYWCXJSYVAOKRG-UHFFFAOYSA-N
XLogP2.75
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?
The IUPAC name of methyl 4-fluoro-3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate (CID 47946190) is methyl 4-fluoro-3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate.
What is the SMILES notation for methyl 4-fluoro-3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?
The canonical SMILES for methyl 4-fluoro-3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate is COC(=O)c1ccc(F)c(S(=O)(=O)N2c3ccccc3CC2C)c1.
What is the InChIKey of methyl 4-fluoro-3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?
The InChIKey is TYWCXJSYVAOKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO4S/c1-11-9-12-5-3-4-6-15(12)19(11)24(21,22)16-10-13(17(20)23-2)7-8-14(16)18/h3-8,10-11H,9H2,1-2H3.
What are the key properties of methyl 4-fluoro-3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?
methyl 4-fluoro-3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate has a molecular weight of 349.38 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate is sourced from PubChem (CID 47946190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).