(1-methylsulfonylindol-4-yl) acetate

C11H11NO4S — CID 101057929

IUPAC(1-methylsulfonylindol-4-yl) acetate
SMILESCC(=O)Oc1cccc2c1ccn2S(C)(=O)=O
InChIInChI=1S/C11H11NO4S/c1-8(13)16-11-5-3-4-10-9(11)6-7-12(10)17(2,14)15/h3-7H,1-2H3
InChIKeyBCVRUZWRWCAMSC-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.37
Rot. Bonds2

About (1-methylsulfonylindol-4-yl) acetate

(1-methylsulfonylindol-4-yl) acetate (PubChem CID 101057929) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is (1-methylsulfonylindol-4-yl) acetate.

Molecular Properties

Compound Name(1-methylsulfonylindol-4-yl) acetate
PubChem CID101057929
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Name(1-methylsulfonylindol-4-yl) acetate
SMILESCC(=O)Oc1cccc2c1ccn2S(C)(=O)=O
InChIInChI=1S/C11H11NO4S/c1-8(13)16-11-5-3-4-10-9(11)6-7-12(10)17(2,14)15/h3-7H,1-2H3
InChIKeyBCVRUZWRWCAMSC-UHFFFAOYSA-N
XLogP1.37
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methylsulfonylindol-4-yl) acetate?
The IUPAC name of (1-methylsulfonylindol-4-yl) acetate (CID 101057929) is (1-methylsulfonylindol-4-yl) acetate.
What is the SMILES notation for (1-methylsulfonylindol-4-yl) acetate?
The canonical SMILES for (1-methylsulfonylindol-4-yl) acetate is CC(=O)Oc1cccc2c1ccn2S(C)(=O)=O.
What is the InChIKey of (1-methylsulfonylindol-4-yl) acetate?
The InChIKey is BCVRUZWRWCAMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c1-8(13)16-11-5-3-4-10-9(11)6-7-12(10)17(2,14)15/h3-7H,1-2H3.
What are the key properties of (1-methylsulfonylindol-4-yl) acetate?
(1-methylsulfonylindol-4-yl) acetate has a molecular weight of 253.28 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylsulfonylindol-4-yl) acetate is sourced from PubChem (CID 101057929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).