2-[7-(5-benzyltriazol-1-yl)-4-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

C23H21FN4O2 — CID 46893927

IUPAC2-[7-(5-benzyltriazol-1-yl)-4-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESO=C(O)Cc1c2n(c3c(F)cccc13)CC(n1nncc1Cc1ccccc1)CC2
InChIInChI=1S/C23H21FN4O2/c24-20-8-4-7-18-19(12-22(29)30)21-10-9-16(14-27(21)23(18)20)28-17(13-25-26-28)11-15-5-2-1-3-6-15/h1-8,13,16H,9-12,14H2,(H,29,30)
InChIKeyWOVYFAUPCJEGRV-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.78
Rot. Bonds5

About 2-[7-(5-benzyltriazol-1-yl)-4-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

2-[7-(5-benzyltriazol-1-yl)-4-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 46893927) has the molecular formula C23H21FN4O2 and a molecular weight of 404.45 g/mol. Its IUPAC name is 2-[7-(5-benzyltriazol-1-yl)-4-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(5-benzyltriazol-1-yl)-4-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID46893927
Molecular FormulaC23H21FN4O2
Molecular Weight404.45 g/mol
Exact Mass404.16
IUPAC Name2-[7-(5-benzyltriazol-1-yl)-4-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESO=C(O)Cc1c2n(c3c(F)cccc13)CC(n1nncc1Cc1ccccc1)CC2
InChIInChI=1S/C23H21FN4O2/c24-20-8-4-7-18-19(12-22(29)30)21-10-9-16(14-27(21)23(18)20)28-17(13-25-26-28)11-15-5-2-1-3-6-15/h1-8,13,16H,9-12,14H2,(H,29,30)
InChIKeyWOVYFAUPCJEGRV-UHFFFAOYSA-N
XLogP3.78
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[7-(5-benzyltriazol-1-yl)-4-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[7-(5-benzyltriazol-1-yl)-4-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 46893927) is 2-[7-(5-benzyltriazol-1-yl)-4-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-[7-(5-benzyltriazol-1-yl)-4-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[7-(5-benzyltriazol-1-yl)-4-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is O=C(O)Cc1c2n(c3c(F)cccc13)CC(n1nncc1Cc1ccccc1)CC2.
What is the InChIKey of 2-[7-(5-benzyltriazol-1-yl)-4-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is WOVYFAUPCJEGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2/c24-20-8-4-7-18-19(12-22(29)30)21-10-9-16(14-27(21)23(18)20)28-17(13-25-26-28)11-15-5-2-1-3-6-15/h1-8,13,16H,9-12,14H2,(H,29,30).
What are the key properties of 2-[7-(5-benzyltriazol-1-yl)-4-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[7-(5-benzyltriazol-1-yl)-4-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 404.45 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(5-benzyltriazol-1-yl)-4-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 46893927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).