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

C25H23FN2O5S — CID 139561598

IUPAC2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid
SMILESCS(=O)(=O)n1ccc2c(-c3cccc(CN)c3F)cc(COc3ccccc3CC(=O)O)cc21
InChIInChI=1S/C25H23FN2O5S/c1-34(31,32)28-10-9-19-21(20-7-4-6-18(14-27)25(20)26)11-16(12-22(19)28)15-33-23-8-3-2-5-17(23)13-24(29)30/h2-12H,13-15,27H2,1H3,(H,29,30)
InChIKeyKGTJZBPQZVSXRG-UHFFFAOYSA-N
MW482.53 g/mol
LogP3.92
Rot. Bonds8

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

2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid (PubChem CID 139561598) has the molecular formula C25H23FN2O5S and a molecular weight of 482.53 g/mol. Its IUPAC name is 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid
PubChem CID139561598
Molecular FormulaC25H23FN2O5S
Molecular Weight482.53 g/mol
Exact Mass482.13
IUPAC Name2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid
SMILESCS(=O)(=O)n1ccc2c(-c3cccc(CN)c3F)cc(COc3ccccc3CC(=O)O)cc21
InChIInChI=1S/C25H23FN2O5S/c1-34(31,32)28-10-9-19-21(20-7-4-6-18(14-27)25(20)26)11-16(12-22(19)28)15-33-23-8-3-2-5-17(23)13-24(29)30/h2-12H,13-15,27H2,1H3,(H,29,30)
InChIKeyKGTJZBPQZVSXRG-UHFFFAOYSA-N
XLogP3.92
TPSA111.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid (CID 139561598) is 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid is CS(=O)(=O)n1ccc2c(-c3cccc(CN)c3F)cc(COc3ccccc3CC(=O)O)cc21.
What is the InChIKey of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid?
The InChIKey is KGTJZBPQZVSXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O5S/c1-34(31,32)28-10-9-19-21(20-7-4-6-18(14-27)25(20)26)11-16(12-22(19)28)15-33-23-8-3-2-5-17(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-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid?
2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid has a molecular weight of 482.53 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139561598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).