propyl 2-(6-methyl-7-methylsulfonyloxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetate

C19H25NO5S — CID 59487228

IUPACpropyl 2-(6-methyl-7-methylsulfonyloxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetate
SMILESCCCOC(=O)Cc1c2n(c3ccccc13)C(C)C(OS(C)(=O)=O)CC2
InChIInChI=1S/C19H25NO5S/c1-4-11-24-19(21)12-15-14-7-5-6-8-16(14)20-13(2)18(10-9-17(15)20)25-26(3,22)23/h5-8,13,18H,4,9-12H2,1-3H3
InChIKeyLTVZNPUIQKTERL-UHFFFAOYSA-N
MW379.48 g/mol
LogP2.99
Rot. Bonds6

About propyl 2-(6-methyl-7-methylsulfonyloxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetate

propyl 2-(6-methyl-7-methylsulfonyloxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetate (PubChem CID 59487228) has the molecular formula C19H25NO5S and a molecular weight of 379.48 g/mol. Its IUPAC name is propyl 2-(6-methyl-7-methylsulfonyloxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetate.

Molecular Properties

Compound Namepropyl 2-(6-methyl-7-methylsulfonyloxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetate
PubChem CID59487228
Molecular FormulaC19H25NO5S
Molecular Weight379.48 g/mol
Exact Mass379.15
IUPAC Namepropyl 2-(6-methyl-7-methylsulfonyloxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetate
SMILESCCCOC(=O)Cc1c2n(c3ccccc13)C(C)C(OS(C)(=O)=O)CC2
InChIInChI=1S/C19H25NO5S/c1-4-11-24-19(21)12-15-14-7-5-6-8-16(14)20-13(2)18(10-9-17(15)20)25-26(3,22)23/h5-8,13,18H,4,9-12H2,1-3H3
InChIKeyLTVZNPUIQKTERL-UHFFFAOYSA-N
XLogP2.99
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 2-(6-methyl-7-methylsulfonyloxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetate?
The IUPAC name of propyl 2-(6-methyl-7-methylsulfonyloxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetate (CID 59487228) is propyl 2-(6-methyl-7-methylsulfonyloxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetate.
What is the SMILES notation for propyl 2-(6-methyl-7-methylsulfonyloxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetate?
The canonical SMILES for propyl 2-(6-methyl-7-methylsulfonyloxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetate is CCCOC(=O)Cc1c2n(c3ccccc13)C(C)C(OS(C)(=O)=O)CC2.
What is the InChIKey of propyl 2-(6-methyl-7-methylsulfonyloxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetate?
The InChIKey is LTVZNPUIQKTERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5S/c1-4-11-24-19(21)12-15-14-7-5-6-8-16(14)20-13(2)18(10-9-17(15)20)25-26(3,22)23/h5-8,13,18H,4,9-12H2,1-3H3.
What are the key properties of propyl 2-(6-methyl-7-methylsulfonyloxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetate?
propyl 2-(6-methyl-7-methylsulfonyloxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetate has a molecular weight of 379.48 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(6-methyl-7-methylsulfonyloxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetate is sourced from PubChem (CID 59487228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).