2-[(7R)-7-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

C24H22F4N2O3 — CID 54587622

IUPAC2-[(7R)-7-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIInChI=1S/C24H22F4N2O3/c1-29(22(31)11-14-6-8-19(25)18(10-14)24(26,27)28)15-7-9-21-17(12-23(32)33)16-4-2-3-5-20(16)30(21)13-15/h2-6,8,10,15H,7,9,11-13H2,1H3,(H,32,33)/t15-/m1/s1
InChIKeyYUZQLVJYQUKDOW-OAHLLOKOSA-N
MW462.44 g/mol
LogP4.44
Rot. Bonds5

About 2-[(7R)-7-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

2-[(7R)-7-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 54587622) has the molecular formula C24H22F4N2O3 and a molecular weight of 462.44 g/mol. Its IUPAC name is 2-[(7R)-7-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[(7R)-7-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID54587622
Molecular FormulaC24H22F4N2O3
Molecular Weight462.44 g/mol
Exact Mass462.16
IUPAC Name2-[(7R)-7-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIInChI=1S/C24H22F4N2O3/c1-29(22(31)11-14-6-8-19(25)18(10-14)24(26,27)28)15-7-9-21-17(12-23(32)33)16-4-2-3-5-20(16)30(21)13-15/h2-6,8,10,15H,7,9,11-13H2,1H3,(H,32,33)/t15-/m1/s1
InChIKeyYUZQLVJYQUKDOW-OAHLLOKOSA-N
XLogP4.44
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.44
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(7R)-7-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-methylamino]-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-[(7R)-7-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[(7R)-7-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 54587622) is 2-[(7R)-7-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-[(7R)-7-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[(7R)-7-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is CN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1.
What is the InChIKey of 2-[(7R)-7-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is YUZQLVJYQUKDOW-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H22F4N2O3/c1-29(22(31)11-14-6-8-19(25)18(10-14)24(26,27)28)15-7-9-21-17(12-23(32)33)16-4-2-3-5-20(16)30(21)13-15/h2-6,8,10,15H,7,9,11-13H2,1H3,(H,32,33)/t15-/m1/s1.
What are the key properties of 2-[(7R)-7-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[(7R)-7-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 462.44 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7R)-7-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 54587622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).