2-[2-[[4-[3-(aminomethyl)-5-fluorophenyl]-1H-indol-6-yl]methoxy]phenyl]acetic acid

C24H21FN2O3 — CID 139561656

IUPAC2-[2-[[4-[3-(aminomethyl)-5-fluorophenyl]-1H-indol-6-yl]methoxy]phenyl]acetic acid
SMILESNCc1cc(F)cc(-c2cc(COc3ccccc3CC(=O)O)cc3[nH]ccc23)c1
InChIInChI=1S/C24H21FN2O3/c25-19-8-15(13-26)7-18(11-19)21-9-16(10-22-20(21)5-6-27-22)14-30-23-4-2-1-3-17(23)12-24(28)29/h1-11,27H,12-14,26H2,(H,28,29)
InChIKeyLHBLMBDLLUBZIB-UHFFFAOYSA-N
MW404.44 g/mol
LogP4.64
Rot. Bonds7

About 2-[2-[[4-[3-(aminomethyl)-5-fluorophenyl]-1H-indol-6-yl]methoxy]phenyl]acetic acid

2-[2-[[4-[3-(aminomethyl)-5-fluorophenyl]-1H-indol-6-yl]methoxy]phenyl]acetic acid (PubChem CID 139561656) has the molecular formula C24H21FN2O3 and a molecular weight of 404.44 g/mol. Its IUPAC name is 2-[2-[[4-[3-(aminomethyl)-5-fluorophenyl]-1H-indol-6-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[3-(aminomethyl)-5-fluorophenyl]-1H-indol-6-yl]methoxy]phenyl]acetic acid
PubChem CID139561656
Molecular FormulaC24H21FN2O3
Molecular Weight404.44 g/mol
Exact Mass404.15
IUPAC Name2-[2-[[4-[3-(aminomethyl)-5-fluorophenyl]-1H-indol-6-yl]methoxy]phenyl]acetic acid
SMILESNCc1cc(F)cc(-c2cc(COc3ccccc3CC(=O)O)cc3[nH]ccc23)c1
InChIInChI=1S/C24H21FN2O3/c25-19-8-15(13-26)7-18(11-19)21-9-16(10-22-20(21)5-6-27-22)14-30-23-4-2-1-3-17(23)12-24(28)29/h1-11,27H,12-14,26H2,(H,28,29)
InChIKeyLHBLMBDLLUBZIB-UHFFFAOYSA-N
XLogP4.64
TPSA88.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 54.64
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)-5-fluorophenyl]-1H-indol-6-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[3-(aminomethyl)-5-fluorophenyl]-1H-indol-6-yl]methoxy]phenyl]acetic acid (CID 139561656) is 2-[2-[[4-[3-(aminomethyl)-5-fluorophenyl]-1H-indol-6-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[3-(aminomethyl)-5-fluorophenyl]-1H-indol-6-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[3-(aminomethyl)-5-fluorophenyl]-1H-indol-6-yl]methoxy]phenyl]acetic acid is NCc1cc(F)cc(-c2cc(COc3ccccc3CC(=O)O)cc3[nH]ccc23)c1.
What is the InChIKey of 2-[2-[[4-[3-(aminomethyl)-5-fluorophenyl]-1H-indol-6-yl]methoxy]phenyl]acetic acid?
The InChIKey is LHBLMBDLLUBZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O3/c25-19-8-15(13-26)7-18(11-19)21-9-16(10-22-20(21)5-6-27-22)14-30-23-4-2-1-3-17(23)12-24(28)29/h1-11,27H,12-14,26H2,(H,28,29).
What are the key properties of 2-[2-[[4-[3-(aminomethyl)-5-fluorophenyl]-1H-indol-6-yl]methoxy]phenyl]acetic acid?
2-[2-[[4-[3-(aminomethyl)-5-fluorophenyl]-1H-indol-6-yl]methoxy]phenyl]acetic acid has a molecular weight of 404.44 g/mol, XLogP of 4.64, 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)-5-fluorophenyl]-1H-indol-6-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139561656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).