propyl 2-[7-(5-methyltriazol-1-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate

C20H24N4O2 — CID 59487242

IUPACpropyl 2-[7-(5-methyltriazol-1-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate
SMILESCCCOC(=O)Cc1c2n(c3ccccc13)CC(n1nncc1C)CC2
InChIInChI=1S/C20H24N4O2/c1-3-10-26-20(25)11-17-16-6-4-5-7-18(16)23-13-15(8-9-19(17)23)24-14(2)12-21-22-24/h4-7,12,15H,3,8-11,13H2,1-2H3
InChIKeyZGBRLLZORCEJFQ-UHFFFAOYSA-N
MW352.44 g/mol
LogP3.22
Rot. Bonds5

About propyl 2-[7-(5-methyltriazol-1-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate

propyl 2-[7-(5-methyltriazol-1-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate (PubChem CID 59487242) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is propyl 2-[7-(5-methyltriazol-1-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate.

Molecular Properties

Compound Namepropyl 2-[7-(5-methyltriazol-1-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate
PubChem CID59487242
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Namepropyl 2-[7-(5-methyltriazol-1-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate
SMILESCCCOC(=O)Cc1c2n(c3ccccc13)CC(n1nncc1C)CC2
InChIInChI=1S/C20H24N4O2/c1-3-10-26-20(25)11-17-16-6-4-5-7-18(16)23-13-15(8-9-19(17)23)24-14(2)12-21-22-24/h4-7,12,15H,3,8-11,13H2,1-2H3
InChIKeyZGBRLLZORCEJFQ-UHFFFAOYSA-N
XLogP3.22
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 2-[7-(5-methyltriazol-1-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate?
The IUPAC name of propyl 2-[7-(5-methyltriazol-1-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate (CID 59487242) is propyl 2-[7-(5-methyltriazol-1-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate.
What is the SMILES notation for propyl 2-[7-(5-methyltriazol-1-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate?
The canonical SMILES for propyl 2-[7-(5-methyltriazol-1-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate is CCCOC(=O)Cc1c2n(c3ccccc13)CC(n1nncc1C)CC2.
What is the InChIKey of propyl 2-[7-(5-methyltriazol-1-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate?
The InChIKey is ZGBRLLZORCEJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-3-10-26-20(25)11-17-16-6-4-5-7-18(16)23-13-15(8-9-19(17)23)24-14(2)12-21-22-24/h4-7,12,15H,3,8-11,13H2,1-2H3.
What are the key properties of propyl 2-[7-(5-methyltriazol-1-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate?
propyl 2-[7-(5-methyltriazol-1-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate has a molecular weight of 352.44 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[7-(5-methyltriazol-1-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate is sourced from PubChem (CID 59487242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).