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

C27H27FN2O3 — CID 139560752

IUPAC2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetic acid
SMILESCC(C)n1ccc2c(-c3cccc(CN)c3F)cc(COc3ccccc3CC(=O)O)cc21
InChIInChI=1S/C27H27FN2O3/c1-17(2)30-11-10-21-23(22-8-5-7-20(15-29)27(22)28)12-18(13-24(21)30)16-33-25-9-4-3-6-19(25)14-26(31)32/h3-13,17H,14-16,29H2,1-2H3,(H,31,32)
InChIKeyCGXVTCNOBOKFOW-UHFFFAOYSA-N
MW446.52 g/mol
LogP5.69
Rot. Bonds8

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

2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetic acid (PubChem CID 139560752) has the molecular formula C27H27FN2O3 and a molecular weight of 446.52 g/mol. Its IUPAC name is 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetic acid
PubChem CID139560752
Molecular FormulaC27H27FN2O3
Molecular Weight446.52 g/mol
Exact Mass446.20
IUPAC Name2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetic acid
SMILESCC(C)n1ccc2c(-c3cccc(CN)c3F)cc(COc3ccccc3CC(=O)O)cc21
InChIInChI=1S/C27H27FN2O3/c1-17(2)30-11-10-21-23(22-8-5-7-20(15-29)27(22)28)12-18(13-24(21)30)16-33-25-9-4-3-6-19(25)14-26(31)32/h3-13,17H,14-16,29H2,1-2H3,(H,31,32)
InChIKeyCGXVTCNOBOKFOW-UHFFFAOYSA-N
XLogP5.69
TPSA77.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 55.69
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]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetic acid (CID 139560752) is 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetic acid is CC(C)n1ccc2c(-c3cccc(CN)c3F)cc(COc3ccccc3CC(=O)O)cc21.
What is the InChIKey of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetic acid?
The InChIKey is CGXVTCNOBOKFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O3/c1-17(2)30-11-10-21-23(22-8-5-7-20(15-29)27(22)28)12-18(13-24(21)30)16-33-25-9-4-3-6-19(25)14-26(31)32/h3-13,17H,14-16,29H2,1-2H3,(H,31,32).
What are the key properties of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetic acid?
2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetic acid has a molecular weight of 446.52 g/mol, XLogP of 5.69, 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]phenyl]acetic acid is sourced from PubChem (CID 139560752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).