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

C23H21FN4O2 — CID 46892777

IUPAC2-[(7R)-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(c3ccccc13)C[C@H](n1nncc1Cc1ccc(F)cc1)CC2
InChIInChI=1S/C23H21FN4O2/c24-16-7-5-15(6-8-16)11-18-13-25-26-28(18)17-9-10-22-20(12-23(29)30)19-3-1-2-4-21(19)27(22)14-17/h1-8,13,17H,9-12,14H2,(H,29,30)/t17-/m1/s1
InChIKeyFQKAHNDGPUYTPQ-QGZVFWFLSA-N
MW404.45 g/mol
LogP3.78
Rot. Bonds5

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

2-[(7R)-7-[5-[(4-fluorophenyl)methyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 46892777) has the molecular formula C23H21FN4O2 and a molecular weight of 404.45 g/mol. Its IUPAC name is 2-[(7R)-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-[(7R)-7-[5-[(4-fluorophenyl)methyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID46892777
Molecular FormulaC23H21FN4O2
Molecular Weight404.45 g/mol
Exact Mass404.16
IUPAC Name2-[(7R)-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(c3ccccc13)C[C@H](n1nncc1Cc1ccc(F)cc1)CC2
InChIInChI=1S/C23H21FN4O2/c24-16-7-5-15(6-8-16)11-18-13-25-26-28(18)17-9-10-22-20(12-23(29)30)19-3-1-2-4-21(19)27(22)14-17/h1-8,13,17H,9-12,14H2,(H,29,30)/t17-/m1/s1
InChIKeyFQKAHNDGPUYTPQ-QGZVFWFLSA-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-[(7R)-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-[(7R)-7-[5-[(4-fluorophenyl)methyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 46892777) is 2-[(7R)-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-[(7R)-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-[(7R)-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(c3ccccc13)C[C@H](n1nncc1Cc1ccc(F)cc1)CC2.
What is the InChIKey of 2-[(7R)-7-[5-[(4-fluorophenyl)methyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is FQKAHNDGPUYTPQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H21FN4O2/c24-16-7-5-15(6-8-16)11-18-13-25-26-28(18)17-9-10-22-20(12-23(29)30)19-3-1-2-4-21(19)27(22)14-17/h1-8,13,17H,9-12,14H2,(H,29,30)/t17-/m1/s1.
What are the key properties of 2-[(7R)-7-[5-[(4-fluorophenyl)methyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[(7R)-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 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-[(7R)-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 46892777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).