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

C25H23FN2O3 — CID 139560679

IUPAC2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid
SMILESCn1ccc2c(-c3cccc(CN)c3F)cc(COc3ccccc3CC(=O)O)cc21
InChIInChI=1S/C25H23FN2O3/c1-28-10-9-19-21(20-7-4-6-18(14-27)25(20)26)11-16(12-22(19)28)15-31-23-8-3-2-5-17(23)13-24(29)30/h2-12H,13-15,27H2,1H3,(H,29,30)
InChIKeyOBQIIBAZFBQBAH-UHFFFAOYSA-N
MW418.47 g/mol
LogP4.65
Rot. Bonds7

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

2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid (PubChem CID 139560679) has the molecular formula C25H23FN2O3 and a molecular weight of 418.47 g/mol. Its IUPAC name is 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid
PubChem CID139560679
Molecular FormulaC25H23FN2O3
Molecular Weight418.47 g/mol
Exact Mass418.17
IUPAC Name2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid
SMILESCn1ccc2c(-c3cccc(CN)c3F)cc(COc3ccccc3CC(=O)O)cc21
InChIInChI=1S/C25H23FN2O3/c1-28-10-9-19-21(20-7-4-6-18(14-27)25(20)26)11-16(12-22(19)28)15-31-23-8-3-2-5-17(23)13-24(29)30/h2-12H,13-15,27H2,1H3,(H,29,30)
InChIKeyOBQIIBAZFBQBAH-UHFFFAOYSA-N
XLogP4.65
TPSA77.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid (CID 139560679) is 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid is Cn1ccc2c(-c3cccc(CN)c3F)cc(COc3ccccc3CC(=O)O)cc21.
What is the InChIKey of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid?
The InChIKey is OBQIIBAZFBQBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O3/c1-28-10-9-19-21(20-7-4-6-18(14-27)25(20)26)11-16(12-22(19)28)15-31-23-8-3-2-5-17(23)13-24(29)30/h2-12H,13-15,27H2,1H3,(H,29,30).
What are the key properties of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid?
2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid has a molecular weight of 418.47 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139560679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).