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

C22H19FN4O2 — CID 46892657

IUPAC2-[7-[5-(4-fluorophenyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESO=C(O)Cc1c2n(c3ccccc13)CC(n1nncc1-c1ccc(F)cc1)CC2
InChIInChI=1S/C22H19FN4O2/c23-15-7-5-14(6-8-15)21-12-24-25-27(21)16-9-10-20-18(11-22(28)29)17-3-1-2-4-19(17)26(20)13-16/h1-8,12,16H,9-11,13H2,(H,28,29)
InChIKeyCVYGBWFULITSGD-UHFFFAOYSA-N
MW390.42 g/mol
LogP3.85
Rot. Bonds4

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

2-[7-[5-(4-fluorophenyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 46892657) has the molecular formula C22H19FN4O2 and a molecular weight of 390.42 g/mol. Its IUPAC name is 2-[7-[5-(4-fluorophenyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[5-(4-fluorophenyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID46892657
Molecular FormulaC22H19FN4O2
Molecular Weight390.42 g/mol
Exact Mass390.15
IUPAC Name2-[7-[5-(4-fluorophenyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESO=C(O)Cc1c2n(c3ccccc13)CC(n1nncc1-c1ccc(F)cc1)CC2
InChIInChI=1S/C22H19FN4O2/c23-15-7-5-14(6-8-15)21-12-24-25-27(21)16-9-10-20-18(11-22(28)29)17-3-1-2-4-19(17)26(20)13-16/h1-8,12,16H,9-11,13H2,(H,28,29)
InChIKeyCVYGBWFULITSGD-UHFFFAOYSA-N
XLogP3.85
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.85
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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Related Compounds

2-[1-(4-fluorobenzyl)-1H-indol-3-yl]acetic acid
CID 2774436
(R)-2-(7-(1-(4-fluorophenyl)-N-methylcyclobutanecarboxamido)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetic acid
CID 53248760
2-(1-benzyl-1H-indol-3-yl)acetic acid
CID 11010889
2-((R)-7-((R)-2-(4-fluorophenyl)-N-methylpropanamido)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetic acid
CID 53248845
(R)-2-(7-(1-(4-fluorophenyl)-N-methylcyclopentanecarboxamido)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetic acid
CID 54580721
{(7R)-7-[[(3,4-difluorophenyl)acetyl](methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl}acetic acid
CID 54580743
{(7R)-7-[(4-fluorobenzoyl)(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl}acetic acid
CID 54582719
{(7R)-7-[methyl(phenylacetyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl}acetic acid
CID 54582728
(R)-2-(7-(2-(4-fluorophenyl)-N-methylacetamido)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetic acid
CID 54583706
[(7R)-7-(methyl{[4-(trifluoromethyl)phenyl]acetyl}amino)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 54583708
(R)-2-(7-(2-(4-fluorophenyl)-N,2-dimethylpropanamido)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetic acid
CID 54583710
{(7R)-7-[[(2,4-difluorophenyl)acetyl] (methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl}acetic acid
CID 54584673

Frequently Asked Questions

What is the IUPAC name of 2-[7-[5-(4-fluorophenyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[7-[5-(4-fluorophenyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 46892657) is 2-[7-[5-(4-fluorophenyl)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-(4-fluorophenyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[7-[5-(4-fluorophenyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is O=C(O)Cc1c2n(c3ccccc13)CC(n1nncc1-c1ccc(F)cc1)CC2.
What is the InChIKey of 2-[7-[5-(4-fluorophenyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is CVYGBWFULITSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2/c23-15-7-5-14(6-8-15)21-12-24-25-27(21)16-9-10-20-18(11-22(28)29)17-3-1-2-4-19(17)26(20)13-16/h1-8,12,16H,9-11,13H2,(H,28,29).
What are the key properties of 2-[7-[5-(4-fluorophenyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[7-[5-(4-fluorophenyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 390.42 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[5-(4-fluorophenyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 46892657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).