ethyl 2-(3-methylsulfonyloxy-1,2,3,4-tetrahydrocarbazol-9-yl)acetate

C17H21NO5S — CID 59487227

IUPACethyl 2-(3-methylsulfonyloxy-1,2,3,4-tetrahydrocarbazol-9-yl)acetate
SMILESCCOC(=O)Cn1c2c(c3ccccc31)CC(OS(C)(=O)=O)CC2
InChIInChI=1S/C17H21NO5S/c1-3-22-17(19)11-18-15-7-5-4-6-13(15)14-10-12(8-9-16(14)18)23-24(2,20)21/h4-7,12H,3,8-11H2,1-2H3
InChIKeyCJGGHBVVXDWIFB-UHFFFAOYSA-N
MW351.42 g/mol
LogP2.04
Rot. Bonds5

About ethyl 2-(3-methylsulfonyloxy-1,2,3,4-tetrahydrocarbazol-9-yl)acetate

ethyl 2-(3-methylsulfonyloxy-1,2,3,4-tetrahydrocarbazol-9-yl)acetate (PubChem CID 59487227) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is ethyl 2-(3-methylsulfonyloxy-1,2,3,4-tetrahydrocarbazol-9-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-methylsulfonyloxy-1,2,3,4-tetrahydrocarbazol-9-yl)acetate
PubChem CID59487227
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Nameethyl 2-(3-methylsulfonyloxy-1,2,3,4-tetrahydrocarbazol-9-yl)acetate
SMILESCCOC(=O)Cn1c2c(c3ccccc31)CC(OS(C)(=O)=O)CC2
InChIInChI=1S/C17H21NO5S/c1-3-22-17(19)11-18-15-7-5-4-6-13(15)14-10-12(8-9-16(14)18)23-24(2,20)21/h4-7,12H,3,8-11H2,1-2H3
InChIKeyCJGGHBVVXDWIFB-UHFFFAOYSA-N
XLogP2.04
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methylsulfonyloxy-1,2,3,4-tetrahydrocarbazol-9-yl)acetate?
The IUPAC name of ethyl 2-(3-methylsulfonyloxy-1,2,3,4-tetrahydrocarbazol-9-yl)acetate (CID 59487227) is ethyl 2-(3-methylsulfonyloxy-1,2,3,4-tetrahydrocarbazol-9-yl)acetate.
What is the SMILES notation for ethyl 2-(3-methylsulfonyloxy-1,2,3,4-tetrahydrocarbazol-9-yl)acetate?
The canonical SMILES for ethyl 2-(3-methylsulfonyloxy-1,2,3,4-tetrahydrocarbazol-9-yl)acetate is CCOC(=O)Cn1c2c(c3ccccc31)CC(OS(C)(=O)=O)CC2.
What is the InChIKey of ethyl 2-(3-methylsulfonyloxy-1,2,3,4-tetrahydrocarbazol-9-yl)acetate?
The InChIKey is CJGGHBVVXDWIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5S/c1-3-22-17(19)11-18-15-7-5-4-6-13(15)14-10-12(8-9-16(14)18)23-24(2,20)21/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of ethyl 2-(3-methylsulfonyloxy-1,2,3,4-tetrahydrocarbazol-9-yl)acetate?
ethyl 2-(3-methylsulfonyloxy-1,2,3,4-tetrahydrocarbazol-9-yl)acetate has a molecular weight of 351.42 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methylsulfonyloxy-1,2,3,4-tetrahydrocarbazol-9-yl)acetate is sourced from PubChem (CID 59487227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).