2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetic acid;2,2,2-trifluoroacetic acid

C25H25ClF4N2O4 — CID 69154731

IUPAC2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCc1c(CN2CCC(c3c(F)cccc3Cl)CC2)c2ccccc2n1CC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24ClFN2O2.C2HF3O2/c1-15-18(17-5-2-3-8-21(17)27(15)14-22(28)29)13-26-11-9-16(10-12-26)23-19(24)6-4-7-20(23)25;3-2(4,5)1(6)7/h2-8,16H,9-14H2,1H3,(H,28,29);(H,6,7)
InChIKeyVLGBGNRRWWMNCJ-UHFFFAOYSA-N
MW528.93 g/mol
LogP5.84
Rot. Bonds5

About 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetic acid;2,2,2-trifluoroacetic acid

2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 69154731) has the molecular formula C25H25ClF4N2O4 and a molecular weight of 528.93 g/mol. Its IUPAC name is 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID69154731
Molecular FormulaC25H25ClF4N2O4
Molecular Weight528.93 g/mol
Exact Mass528.14
IUPAC Name2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCc1c(CN2CCC(c3c(F)cccc3Cl)CC2)c2ccccc2n1CC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24ClFN2O2.C2HF3O2/c1-15-18(17-5-2-3-8-21(17)27(15)14-22(28)29)13-26-11-9-16(10-12-26)23-19(24)6-4-7-20(23)25;3-2(4,5)1(6)7/h2-8,16H,9-14H2,1H3,(H,28,29);(H,6,7)
InChIKeyVLGBGNRRWWMNCJ-UHFFFAOYSA-N
XLogP5.84
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.93
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetic acid;2,2,2-trifluoroacetic 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-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 69154731) is 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetic acid;2,2,2-trifluoroacetic acid is Cc1c(CN2CCC(c3c(F)cccc3Cl)CC2)c2ccccc2n1CC(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is VLGBGNRRWWMNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN2O2.C2HF3O2/c1-15-18(17-5-2-3-8-21(17)27(15)14-22(28)29)13-26-11-9-16(10-12-26)23-19(24)6-4-7-20(23)25;3-2(4,5)1(6)7/h2-8,16H,9-14H2,1H3,(H,28,29);(H,6,7).
What are the key properties of 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 528.93 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69154731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).