2-[7-[5-[(3,4-difluorophenyl)methyl]triazol-1-yl]-4-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

C23H19F3N4O2 — CID 46892899

IUPAC2-[7-[5-[(3,4-difluorophenyl)methyl]triazol-1-yl]-4-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESO=C(O)Cc1c2n(c3c(F)cccc13)CC(n1nncc1Cc1ccc(F)c(F)c1)CC2
InChIInChI=1S/C23H19F3N4O2/c24-18-6-4-13(9-20(18)26)8-15-11-27-28-30(15)14-5-7-21-17(10-22(31)32)16-2-1-3-19(25)23(16)29(21)12-14/h1-4,6,9,11,14H,5,7-8,10,12H2,(H,31,32)
InChIKeyKXXKIFZZDONZJD-UHFFFAOYSA-N
MW440.43 g/mol
LogP4.06
Rot. Bonds5

About 2-[7-[5-[(3,4-difluorophenyl)methyl]triazol-1-yl]-4-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

2-[7-[5-[(3,4-difluorophenyl)methyl]triazol-1-yl]-4-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 46892899) has the molecular formula C23H19F3N4O2 and a molecular weight of 440.43 g/mol. Its IUPAC name is 2-[7-[5-[(3,4-difluorophenyl)methyl]triazol-1-yl]-4-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[5-[(3,4-difluorophenyl)methyl]triazol-1-yl]-4-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID46892899
Molecular FormulaC23H19F3N4O2
Molecular Weight440.43 g/mol
Exact Mass440.15
IUPAC Name2-[7-[5-[(3,4-difluorophenyl)methyl]triazol-1-yl]-4-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESO=C(O)Cc1c2n(c3c(F)cccc13)CC(n1nncc1Cc1ccc(F)c(F)c1)CC2
InChIInChI=1S/C23H19F3N4O2/c24-18-6-4-13(9-20(18)26)8-15-11-27-28-30(15)14-5-7-21-17(10-22(31)32)16-2-1-3-19(25)23(16)29(21)12-14/h1-4,6,9,11,14H,5,7-8,10,12H2,(H,31,32)
InChIKeyKXXKIFZZDONZJD-UHFFFAOYSA-N
XLogP4.06
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 2-[7-[5-[(3,4-difluorophenyl)methyl]triazol-1-yl]-4-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[7-[5-[(3,4-difluorophenyl)methyl]triazol-1-yl]-4-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[7-[5-[(3,4-difluorophenyl)methyl]triazol-1-yl]-4-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 46892899) is 2-[7-[5-[(3,4-difluorophenyl)methyl]triazol-1-yl]-4-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-[7-[5-[(3,4-difluorophenyl)methyl]triazol-1-yl]-4-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[7-[5-[(3,4-difluorophenyl)methyl]triazol-1-yl]-4-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is O=C(O)Cc1c2n(c3c(F)cccc13)CC(n1nncc1Cc1ccc(F)c(F)c1)CC2.
What is the InChIKey of 2-[7-[5-[(3,4-difluorophenyl)methyl]triazol-1-yl]-4-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is KXXKIFZZDONZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O2/c24-18-6-4-13(9-20(18)26)8-15-11-27-28-30(15)14-5-7-21-17(10-22(31)32)16-2-1-3-19(25)23(16)29(21)12-14/h1-4,6,9,11,14H,5,7-8,10,12H2,(H,31,32).
What are the key properties of 2-[7-[5-[(3,4-difluorophenyl)methyl]triazol-1-yl]-4-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[7-[5-[(3,4-difluorophenyl)methyl]triazol-1-yl]-4-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 440.43 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[5-[(3,4-difluorophenyl)methyl]triazol-1-yl]-4-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 46892899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).