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

C24H21FN4O2 — CID 46892775

IUPAC2-[7-[5-[1-(4-fluorophenyl)ethenyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESC=C(c1ccc(F)cc1)c1cnnn1C1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIInChI=1S/C24H21FN4O2/c1-15(16-6-8-17(25)9-7-16)23-13-26-27-29(23)18-10-11-22-20(12-24(30)31)19-4-2-3-5-21(19)28(22)14-18/h2-9,13,18H,1,10-12,14H2,(H,30,31)
InChIKeyOTNZTWXLCBUPBF-UHFFFAOYSA-N
MW416.46 g/mol
LogP4.25
Rot. Bonds5

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

2-[7-[5-[1-(4-fluorophenyl)ethenyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 46892775) has the molecular formula C24H21FN4O2 and a molecular weight of 416.46 g/mol. Its IUPAC name is 2-[7-[5-[1-(4-fluorophenyl)ethenyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[5-[1-(4-fluorophenyl)ethenyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID46892775
Molecular FormulaC24H21FN4O2
Molecular Weight416.46 g/mol
Exact Mass416.16
IUPAC Name2-[7-[5-[1-(4-fluorophenyl)ethenyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESC=C(c1ccc(F)cc1)c1cnnn1C1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIInChI=1S/C24H21FN4O2/c1-15(16-6-8-17(25)9-7-16)23-13-26-27-29(23)18-10-11-22-20(12-24(30)31)19-4-2-3-5-21(19)28(22)14-18/h2-9,13,18H,1,10-12,14H2,(H,30,31)
InChIKeyOTNZTWXLCBUPBF-UHFFFAOYSA-N
XLogP4.25
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.25
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-[1-(4-fluorophenyl)ethenyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[7-[5-[1-(4-fluorophenyl)ethenyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 46892775) is 2-[7-[5-[1-(4-fluorophenyl)ethenyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-[7-[5-[1-(4-fluorophenyl)ethenyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[7-[5-[1-(4-fluorophenyl)ethenyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is C=C(c1ccc(F)cc1)c1cnnn1C1CCc2c(CC(=O)O)c3ccccc3n2C1.
What is the InChIKey of 2-[7-[5-[1-(4-fluorophenyl)ethenyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is OTNZTWXLCBUPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O2/c1-15(16-6-8-17(25)9-7-16)23-13-26-27-29(23)18-10-11-22-20(12-24(30)31)19-4-2-3-5-21(19)28(22)14-18/h2-9,13,18H,1,10-12,14H2,(H,30,31).
What are the key properties of 2-[7-[5-[1-(4-fluorophenyl)ethenyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[7-[5-[1-(4-fluorophenyl)ethenyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 416.46 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[5-[1-(4-fluorophenyl)ethenyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 46892775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).