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

C24H23FN4O2 — CID 46892898

IUPAC2-[4-fluoro-7-[5-(1-phenylethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCC(c1ccccc1)c1cnnn1C1CCc2c(CC(=O)O)c3cccc(F)c3n2C1
InChIInChI=1S/C24H23FN4O2/c1-15(16-6-3-2-4-7-16)22-13-26-27-29(22)17-10-11-21-19(12-23(30)31)18-8-5-9-20(25)24(18)28(21)14-17/h2-9,13,15,17H,10-12,14H2,1H3,(H,30,31)
InChIKeyRQOOWESIKWBXKB-UHFFFAOYSA-N
MW418.47 g/mol
LogP4.34
Rot. Bonds5

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

2-[4-fluoro-7-[5-(1-phenylethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 46892898) has the molecular formula C24H23FN4O2 and a molecular weight of 418.47 g/mol. Its IUPAC name is 2-[4-fluoro-7-[5-(1-phenylethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[4-fluoro-7-[5-(1-phenylethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID46892898
Molecular FormulaC24H23FN4O2
Molecular Weight418.47 g/mol
Exact Mass418.18
IUPAC Name2-[4-fluoro-7-[5-(1-phenylethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCC(c1ccccc1)c1cnnn1C1CCc2c(CC(=O)O)c3cccc(F)c3n2C1
InChIInChI=1S/C24H23FN4O2/c1-15(16-6-3-2-4-7-16)22-13-26-27-29(22)17-10-11-21-19(12-23(30)31)18-8-5-9-20(25)24(18)28(21)14-17/h2-9,13,15,17H,10-12,14H2,1H3,(H,30,31)
InChIKeyRQOOWESIKWBXKB-UHFFFAOYSA-N
XLogP4.34
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.34
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-(1-phenylethyl)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-(1-phenylethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 46892898) is 2-[4-fluoro-7-[5-(1-phenylethyl)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-(1-phenylethyl)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-(1-phenylethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is CC(c1ccccc1)c1cnnn1C1CCc2c(CC(=O)O)c3cccc(F)c3n2C1.
What is the InChIKey of 2-[4-fluoro-7-[5-(1-phenylethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is RQOOWESIKWBXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O2/c1-15(16-6-3-2-4-7-16)22-13-26-27-29(22)17-10-11-21-19(12-23(30)31)18-8-5-9-20(25)24(18)28(21)14-17/h2-9,13,15,17H,10-12,14H2,1H3,(H,30,31).
What are the key properties of 2-[4-fluoro-7-[5-(1-phenylethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[4-fluoro-7-[5-(1-phenylethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 418.47 g/mol, XLogP of 4.34, 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-(1-phenylethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 46892898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).