2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetic acid

C27H26F2N2O3 — CID 139560947

IUPAC2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetic acid
SMILESCC(C)n1ccc2c(-c3cccc(CN)c3F)cc(COc3ccc(F)cc3CC(=O)O)cc21
InChIInChI=1S/C27H26F2N2O3/c1-16(2)31-9-8-21-23(22-5-3-4-18(14-30)27(22)29)10-17(11-24(21)31)15-34-25-7-6-20(28)12-19(25)13-26(32)33/h3-12,16H,13-15,30H2,1-2H3,(H,32,33)
InChIKeyUCIVFSIAPWUIJY-UHFFFAOYSA-N
MW464.51 g/mol
LogP5.83
Rot. Bonds8

About 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetic acid

2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetic acid (PubChem CID 139560947) has the molecular formula C27H26F2N2O3 and a molecular weight of 464.51 g/mol. Its IUPAC name is 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetic acid
PubChem CID139560947
Molecular FormulaC27H26F2N2O3
Molecular Weight464.51 g/mol
Exact Mass464.19
IUPAC Name2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetic acid
SMILESCC(C)n1ccc2c(-c3cccc(CN)c3F)cc(COc3ccc(F)cc3CC(=O)O)cc21
InChIInChI=1S/C27H26F2N2O3/c1-16(2)31-9-8-21-23(22-5-3-4-18(14-30)27(22)29)10-17(11-24(21)31)15-34-25-7-6-20(28)12-19(25)13-26(32)33/h3-12,16H,13-15,30H2,1-2H3,(H,32,33)
InChIKeyUCIVFSIAPWUIJY-UHFFFAOYSA-N
XLogP5.83
TPSA77.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.51
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetic acid (CID 139560947) is 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetic acid is CC(C)n1ccc2c(-c3cccc(CN)c3F)cc(COc3ccc(F)cc3CC(=O)O)cc21.
What is the InChIKey of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetic acid?
The InChIKey is UCIVFSIAPWUIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N2O3/c1-16(2)31-9-8-21-23(22-5-3-4-18(14-30)27(22)29)10-17(11-24(21)31)15-34-25-7-6-20(28)12-19(25)13-26(32)33/h3-12,16H,13-15,30H2,1-2H3,(H,32,33).
What are the key properties of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetic acid?
2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetic acid has a molecular weight of 464.51 g/mol, XLogP of 5.83, 8 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-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetic acid is sourced from PubChem (CID 139560947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).