ethyl 2-(9-methylsulfonyloxy-7,8,9,10-tetrahydropyrido[1,2-b]isoindol-6-yl)acetate

C17H21NO5S — CID 58034247

IUPACethyl 2-(9-methylsulfonyloxy-7,8,9,10-tetrahydropyrido[1,2-b]isoindol-6-yl)acetate
SMILESCCOC(=O)Cc1c2c(c3ccccn13)CC(OS(C)(=O)=O)CC2
InChIInChI=1S/C17H21NO5S/c1-3-22-17(19)11-16-13-8-7-12(23-24(2,20)21)10-14(13)15-6-4-5-9-18(15)16/h4-6,9,12H,3,7-8,10-11H2,1-2H3
InChIKeyWSECCMSMGMXMMP-UHFFFAOYSA-N
MW351.42 g/mol
LogP1.88
Rot. Bonds5

About ethyl 2-(9-methylsulfonyloxy-7,8,9,10-tetrahydropyrido[1,2-b]isoindol-6-yl)acetate

ethyl 2-(9-methylsulfonyloxy-7,8,9,10-tetrahydropyrido[1,2-b]isoindol-6-yl)acetate (PubChem CID 58034247) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is ethyl 2-(9-methylsulfonyloxy-7,8,9,10-tetrahydropyrido[1,2-b]isoindol-6-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(9-methylsulfonyloxy-7,8,9,10-tetrahydropyrido[1,2-b]isoindol-6-yl)acetate
PubChem CID58034247
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Nameethyl 2-(9-methylsulfonyloxy-7,8,9,10-tetrahydropyrido[1,2-b]isoindol-6-yl)acetate
SMILESCCOC(=O)Cc1c2c(c3ccccn13)CC(OS(C)(=O)=O)CC2
InChIInChI=1S/C17H21NO5S/c1-3-22-17(19)11-16-13-8-7-12(23-24(2,20)21)10-14(13)15-6-4-5-9-18(15)16/h4-6,9,12H,3,7-8,10-11H2,1-2H3
InChIKeyWSECCMSMGMXMMP-UHFFFAOYSA-N
XLogP1.88
TPSA74.08 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 ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze ethyl 2-(9-methylsulfonyloxy-7,8,9,10-tetrahydropyrido[1,2-b]isoindol-6-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[9-[(4-fluorophenyl)sulfonylamino]-7,8,9,10-tetrahydropyrido[1,2-b]isoindol-6-yl]acetate
CID 58034229
ethyl 2-(3-methylsulfonyloxy-1,2,3,4-tetrahydrocarbazol-9-yl)acetate
CID 59487227
ethyl 2-[2-methyl-1-(4-methylsulfonylphenyl)sulfanylindolizin-3-yl]acetate
CID 69122919
propyl 2-(7-methylsulfonyloxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetate
CID 59487252
propyl 2-(6-methyl-7-methylsulfonyloxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetate
CID 59487228
ethyl 2-[10-(2-ethoxy-2-oxoethyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-3-yl]acetate
CID 4065674
(1-benzoyl-6-methylpiperidin-3-yl) methanesulfonate
CID 144697951
ethyl 2-imidazo[1,5-a]pyridin-1-ylacetate
CID 71222577
ethyl 7,12-dioxonaphtho[2,3-a]indolizine-6-carboxylate
CID 12067041
(1-benzoylpiperidin-4-yl) methanesulfonate
CID 15615416
methyl 2-[3-(prop-2-enylamino)-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetate
CID 89052981
ethyl 2-(3-cyclopropyloxyphenyl)acetate
CID 114522675

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(9-methylsulfonyloxy-7,8,9,10-tetrahydropyrido[1,2-b]isoindol-6-yl)acetate?
The IUPAC name of ethyl 2-(9-methylsulfonyloxy-7,8,9,10-tetrahydropyrido[1,2-b]isoindol-6-yl)acetate (CID 58034247) is ethyl 2-(9-methylsulfonyloxy-7,8,9,10-tetrahydropyrido[1,2-b]isoindol-6-yl)acetate.
What is the SMILES notation for ethyl 2-(9-methylsulfonyloxy-7,8,9,10-tetrahydropyrido[1,2-b]isoindol-6-yl)acetate?
The canonical SMILES for ethyl 2-(9-methylsulfonyloxy-7,8,9,10-tetrahydropyrido[1,2-b]isoindol-6-yl)acetate is CCOC(=O)Cc1c2c(c3ccccn13)CC(OS(C)(=O)=O)CC2.
What is the InChIKey of ethyl 2-(9-methylsulfonyloxy-7,8,9,10-tetrahydropyrido[1,2-b]isoindol-6-yl)acetate?
The InChIKey is WSECCMSMGMXMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5S/c1-3-22-17(19)11-16-13-8-7-12(23-24(2,20)21)10-14(13)15-6-4-5-9-18(15)16/h4-6,9,12H,3,7-8,10-11H2,1-2H3.
What are the key properties of ethyl 2-(9-methylsulfonyloxy-7,8,9,10-tetrahydropyrido[1,2-b]isoindol-6-yl)acetate?
ethyl 2-(9-methylsulfonyloxy-7,8,9,10-tetrahydropyrido[1,2-b]isoindol-6-yl)acetate has a molecular weight of 351.42 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(9-methylsulfonyloxy-7,8,9,10-tetrahydropyrido[1,2-b]isoindol-6-yl)acetate is sourced from PubChem (CID 58034247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).