propyl 2-(6-fluoro-4-methyl-3-methylsulfonyloxy-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl)acetate

C19H24FNO5S — CID 91308691

IUPACpropyl 2-(6-fluoro-4-methyl-3-methylsulfonyloxy-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl)acetate
SMILESCCCOC(=O)Cc1c2c(n3c(F)cccc13)C(C)C(OS(C)(=O)=O)CC2
InChIInChI=1S/C19H24FNO5S/c1-4-10-25-18(22)11-14-13-8-9-16(26-27(3,23)24)12(2)19(13)21-15(14)6-5-7-17(21)20/h5-7,12,16H,4,8-11H2,1-3H3
InChIKeyKJKUDHHPOQFKJM-UHFFFAOYSA-N
MW397.47 g/mol
LogP2.97
Rot. Bonds6

About propyl 2-(6-fluoro-4-methyl-3-methylsulfonyloxy-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl)acetate

propyl 2-(6-fluoro-4-methyl-3-methylsulfonyloxy-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl)acetate (PubChem CID 91308691) has the molecular formula C19H24FNO5S and a molecular weight of 397.47 g/mol. Its IUPAC name is propyl 2-(6-fluoro-4-methyl-3-methylsulfonyloxy-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl)acetate.

Molecular Properties

Compound Namepropyl 2-(6-fluoro-4-methyl-3-methylsulfonyloxy-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl)acetate
PubChem CID91308691
Molecular FormulaC19H24FNO5S
Molecular Weight397.47 g/mol
Exact Mass397.14
IUPAC Namepropyl 2-(6-fluoro-4-methyl-3-methylsulfonyloxy-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl)acetate
SMILESCCCOC(=O)Cc1c2c(n3c(F)cccc13)C(C)C(OS(C)(=O)=O)CC2
InChIInChI=1S/C19H24FNO5S/c1-4-10-25-18(22)11-14-13-8-9-16(26-27(3,23)24)12(2)19(13)21-15(14)6-5-7-17(21)20/h5-7,12,16H,4,8-11H2,1-3H3
InChIKeyKJKUDHHPOQFKJM-UHFFFAOYSA-N
XLogP2.97
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze propyl 2-(6-fluoro-4-methyl-3-methylsulfonyloxy-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl)acetate with MolForge

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Related Compounds

propyl 2-(6-methyl-7-methylsulfonyloxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetate
CID 59487228
propyl 2-(7-methylsulfonyloxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetate
CID 59487252
ethyl 2-(9-methylsulfonyloxy-7,8,9,10-tetrahydropyrido[1,2-b]isoindol-6-yl)acetate
CID 58034247
propyl 2-(3-fluorophenyl)acetate
CID 43389577
propyl 2-[6-fluoro-1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 90753955
propyl 2-[7-(5-methyltriazol-1-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate
CID 59487242
propyl 2-[6-fluoro-1-(4-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetate
CID 91308619
propyl 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetate
CID 91062954
propyl 2-(3-iodophenyl)acetate
CID 139697967
propyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 46544170
ethyl 2-[2-(2-oxo-2-propoxyethyl)phenyl]acetate
CID 140674199
methyl 2-[3-[(4-fluorophenyl)sulfonyl-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetate
CID 91437114

Frequently Asked Questions

What is the IUPAC name of propyl 2-(6-fluoro-4-methyl-3-methylsulfonyloxy-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl)acetate?
The IUPAC name of propyl 2-(6-fluoro-4-methyl-3-methylsulfonyloxy-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl)acetate (CID 91308691) is propyl 2-(6-fluoro-4-methyl-3-methylsulfonyloxy-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl)acetate.
What is the SMILES notation for propyl 2-(6-fluoro-4-methyl-3-methylsulfonyloxy-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl)acetate?
The canonical SMILES for propyl 2-(6-fluoro-4-methyl-3-methylsulfonyloxy-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl)acetate is CCCOC(=O)Cc1c2c(n3c(F)cccc13)C(C)C(OS(C)(=O)=O)CC2.
What is the InChIKey of propyl 2-(6-fluoro-4-methyl-3-methylsulfonyloxy-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl)acetate?
The InChIKey is KJKUDHHPOQFKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FNO5S/c1-4-10-25-18(22)11-14-13-8-9-16(26-27(3,23)24)12(2)19(13)21-15(14)6-5-7-17(21)20/h5-7,12,16H,4,8-11H2,1-3H3.
What are the key properties of propyl 2-(6-fluoro-4-methyl-3-methylsulfonyloxy-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl)acetate?
propyl 2-(6-fluoro-4-methyl-3-methylsulfonyloxy-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl)acetate has a molecular weight of 397.47 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(6-fluoro-4-methyl-3-methylsulfonyloxy-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl)acetate is sourced from PubChem (CID 91308691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).