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

C23H20F2N4O2 — CID 46893928

IUPAC2-[4-fluoro-7-[5-[(4-fluorophenyl)methyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESO=C(O)Cc1c2n(c3c(F)cccc13)CC(n1nncc1Cc1ccc(F)cc1)CC2
InChIInChI=1S/C23H20F2N4O2/c24-15-6-4-14(5-7-15)10-17-12-26-27-29(17)16-8-9-21-19(11-22(30)31)18-2-1-3-20(25)23(18)28(21)13-16/h1-7,12,16H,8-11,13H2,(H,30,31)
InChIKeySTJVUHAVABEEPA-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.92
Rot. Bonds5

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

2-[4-fluoro-7-[5-[(4-fluorophenyl)methyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 46893928) has the molecular formula C23H20F2N4O2 and a molecular weight of 422.44 g/mol. Its IUPAC name is 2-[4-fluoro-7-[5-[(4-fluorophenyl)methyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[4-fluoro-7-[5-[(4-fluorophenyl)methyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID46893928
Molecular FormulaC23H20F2N4O2
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name2-[4-fluoro-7-[5-[(4-fluorophenyl)methyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESO=C(O)Cc1c2n(c3c(F)cccc13)CC(n1nncc1Cc1ccc(F)cc1)CC2
InChIInChI=1S/C23H20F2N4O2/c24-15-6-4-14(5-7-15)10-17-12-26-27-29(17)16-8-9-21-19(11-22(30)31)18-2-1-3-20(25)23(18)28(21)13-16/h1-7,12,16H,8-11,13H2,(H,30,31)
InChIKeySTJVUHAVABEEPA-UHFFFAOYSA-N
XLogP3.92
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.92
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-[4-fluoro-7-[5-[(4-fluorophenyl)methyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[4-fluoro-7-[5-[(4-fluorophenyl)methyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 46893928) is 2-[4-fluoro-7-[5-[(4-fluorophenyl)methyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-[4-fluoro-7-[5-[(4-fluorophenyl)methyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[4-fluoro-7-[5-[(4-fluorophenyl)methyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is O=C(O)Cc1c2n(c3c(F)cccc13)CC(n1nncc1Cc1ccc(F)cc1)CC2.
What is the InChIKey of 2-[4-fluoro-7-[5-[(4-fluorophenyl)methyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is STJVUHAVABEEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O2/c24-15-6-4-14(5-7-15)10-17-12-26-27-29(17)16-8-9-21-19(11-22(30)31)18-2-1-3-20(25)23(18)28(21)13-16/h1-7,12,16H,8-11,13H2,(H,30,31).
What are the key properties of 2-[4-fluoro-7-[5-[(4-fluorophenyl)methyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[4-fluoro-7-[5-[(4-fluorophenyl)methyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 422.44 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-7-[5-[(4-fluorophenyl)methyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 46893928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).