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

C26H26FN3O3 — CID 139561427

IUPAC2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetic acid
SMILESCC(C)n1ccc2c(-c3ccnc(CN)c3)cc(COc3ccc(F)cc3CC(=O)O)cc21
InChIInChI=1S/C26H26FN3O3/c1-16(2)30-8-6-22-23(18-5-7-29-21(12-18)14-28)9-17(10-24(22)30)15-33-25-4-3-20(27)11-19(25)13-26(31)32/h3-12,16H,13-15,28H2,1-2H3,(H,31,32)
InChIKeyOMFBDJWBKBJRIB-UHFFFAOYSA-N
MW447.51 g/mol
LogP5.09
Rot. Bonds8

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

2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetic acid (PubChem CID 139561427) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetic acid
PubChem CID139561427
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Name2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetic acid
SMILESCC(C)n1ccc2c(-c3ccnc(CN)c3)cc(COc3ccc(F)cc3CC(=O)O)cc21
InChIInChI=1S/C26H26FN3O3/c1-16(2)30-8-6-22-23(18-5-7-29-21(12-18)14-28)9-17(10-24(22)30)15-33-25-4-3-20(27)11-19(25)13-26(31)32/h3-12,16H,13-15,28H2,1-2H3,(H,31,32)
InChIKeyOMFBDJWBKBJRIB-UHFFFAOYSA-N
XLogP5.09
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetic acid (CID 139561427) is 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetic acid is CC(C)n1ccc2c(-c3ccnc(CN)c3)cc(COc3ccc(F)cc3CC(=O)O)cc21.
What is the InChIKey of 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetic acid?
The InChIKey is OMFBDJWBKBJRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3/c1-16(2)30-8-6-22-23(18-5-7-29-21(12-18)14-28)9-17(10-24(22)30)15-33-25-4-3-20(27)11-19(25)13-26(31)32/h3-12,16H,13-15,28H2,1-2H3,(H,31,32).
What are the key properties of 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetic acid?
2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetic acid has a molecular weight of 447.51 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetic acid is sourced from PubChem (CID 139561427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).