2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-(trifluoromethyl)-1H-indol-6-yl]methoxy]phenyl]acetic acid

C25H20F4N2O3 — CID 139561301

IUPAC2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-(trifluoromethyl)-1H-indol-6-yl]methoxy]phenyl]acetic acid
SMILESNCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3[nH]c(C(F)(F)F)cc23)c1F
InChIInChI=1S/C25H20F4N2O3/c26-24-16(12-30)5-3-6-17(24)18-8-14(9-20-19(18)11-22(31-20)25(27,28)29)13-34-21-7-2-1-4-15(21)10-23(32)33/h1-9,11,31H,10,12-13,30H2,(H,32,33)
InChIKeyKRAJYVCUIZIZIT-UHFFFAOYSA-N
MW472.44 g/mol
LogP5.66
Rot. Bonds7

About 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-(trifluoromethyl)-1H-indol-6-yl]methoxy]phenyl]acetic acid

2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-(trifluoromethyl)-1H-indol-6-yl]methoxy]phenyl]acetic acid (PubChem CID 139561301) has the molecular formula C25H20F4N2O3 and a molecular weight of 472.44 g/mol. Its IUPAC name is 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-(trifluoromethyl)-1H-indol-6-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-(trifluoromethyl)-1H-indol-6-yl]methoxy]phenyl]acetic acid
PubChem CID139561301
Molecular FormulaC25H20F4N2O3
Molecular Weight472.44 g/mol
Exact Mass472.14
IUPAC Name2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-(trifluoromethyl)-1H-indol-6-yl]methoxy]phenyl]acetic acid
SMILESNCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3[nH]c(C(F)(F)F)cc23)c1F
InChIInChI=1S/C25H20F4N2O3/c26-24-16(12-30)5-3-6-17(24)18-8-14(9-20-19(18)11-22(31-20)25(27,28)29)13-34-21-7-2-1-4-15(21)10-23(32)33/h1-9,11,31H,10,12-13,30H2,(H,32,33)
InChIKeyKRAJYVCUIZIZIT-UHFFFAOYSA-N
XLogP5.66
TPSA88.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.44
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-(trifluoromethyl)-1H-indol-6-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-(trifluoromethyl)-1H-indol-6-yl]methoxy]phenyl]acetic acid (CID 139561301) is 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-(trifluoromethyl)-1H-indol-6-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-(trifluoromethyl)-1H-indol-6-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-(trifluoromethyl)-1H-indol-6-yl]methoxy]phenyl]acetic acid is NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3[nH]c(C(F)(F)F)cc23)c1F.
What is the InChIKey of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-(trifluoromethyl)-1H-indol-6-yl]methoxy]phenyl]acetic acid?
The InChIKey is KRAJYVCUIZIZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N2O3/c26-24-16(12-30)5-3-6-17(24)18-8-14(9-20-19(18)11-22(31-20)25(27,28)29)13-34-21-7-2-1-4-15(21)10-23(32)33/h1-9,11,31H,10,12-13,30H2,(H,32,33).
What are the key properties of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-(trifluoromethyl)-1H-indol-6-yl]methoxy]phenyl]acetic acid?
2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-(trifluoromethyl)-1H-indol-6-yl]methoxy]phenyl]acetic acid has a molecular weight of 472.44 g/mol, XLogP of 5.66, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-(trifluoromethyl)-1H-indol-6-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139561301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).