methyl 3-(2,3-dihydroindol-1-ylsulfonyl)-4-fluorobenzoate

C16H14FNO4S — CID 47946511

IUPACmethyl 3-(2,3-dihydroindol-1-ylsulfonyl)-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(S(=O)(=O)N2CCc3ccccc32)c1
InChIInChI=1S/C16H14FNO4S/c1-22-16(19)12-6-7-13(17)15(10-12)23(20,21)18-9-8-11-4-2-3-5-14(11)18/h2-7,10H,8-9H2,1H3
InChIKeyHMZKQWIRDSZAEA-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.36
Rot. Bonds3

About methyl 3-(2,3-dihydroindol-1-ylsulfonyl)-4-fluorobenzoate

methyl 3-(2,3-dihydroindol-1-ylsulfonyl)-4-fluorobenzoate (PubChem CID 47946511) has the molecular formula C16H14FNO4S and a molecular weight of 335.36 g/mol. Its IUPAC name is methyl 3-(2,3-dihydroindol-1-ylsulfonyl)-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-(2,3-dihydroindol-1-ylsulfonyl)-4-fluorobenzoate
PubChem CID47946511
Molecular FormulaC16H14FNO4S
Molecular Weight335.36 g/mol
Exact Mass335.06
IUPAC Namemethyl 3-(2,3-dihydroindol-1-ylsulfonyl)-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(S(=O)(=O)N2CCc3ccccc32)c1
InChIInChI=1S/C16H14FNO4S/c1-22-16(19)12-6-7-13(17)15(10-12)23(20,21)18-9-8-11-4-2-3-5-14(11)18/h2-7,10H,8-9H2,1H3
InChIKeyHMZKQWIRDSZAEA-UHFFFAOYSA-N
XLogP2.36
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-dihydroindol-1-ylsulfonyl)-4-fluorobenzoate?
The IUPAC name of methyl 3-(2,3-dihydroindol-1-ylsulfonyl)-4-fluorobenzoate (CID 47946511) is methyl 3-(2,3-dihydroindol-1-ylsulfonyl)-4-fluorobenzoate.
What is the SMILES notation for methyl 3-(2,3-dihydroindol-1-ylsulfonyl)-4-fluorobenzoate?
The canonical SMILES for methyl 3-(2,3-dihydroindol-1-ylsulfonyl)-4-fluorobenzoate is COC(=O)c1ccc(F)c(S(=O)(=O)N2CCc3ccccc32)c1.
What is the InChIKey of methyl 3-(2,3-dihydroindol-1-ylsulfonyl)-4-fluorobenzoate?
The InChIKey is HMZKQWIRDSZAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO4S/c1-22-16(19)12-6-7-13(17)15(10-12)23(20,21)18-9-8-11-4-2-3-5-14(11)18/h2-7,10H,8-9H2,1H3.
What are the key properties of methyl 3-(2,3-dihydroindol-1-ylsulfonyl)-4-fluorobenzoate?
methyl 3-(2,3-dihydroindol-1-ylsulfonyl)-4-fluorobenzoate has a molecular weight of 335.36 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-dihydroindol-1-ylsulfonyl)-4-fluorobenzoate is sourced from PubChem (CID 47946511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).