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

C25H24N2O5S — CID 139561371

IUPAC2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid
SMILESCS(=O)(=O)n1ccc2c(-c3cccc(CN)c3)cc(COc3ccccc3CC(=O)O)cc21
InChIInChI=1S/C25H24N2O5S/c1-33(30,31)27-10-9-21-22(19-7-4-5-17(11-19)15-26)12-18(13-23(21)27)16-32-24-8-3-2-6-20(24)14-25(28)29/h2-13H,14-16,26H2,1H3,(H,28,29)
InChIKeyMFRHJNYEZCPWOE-UHFFFAOYSA-N
MW464.54 g/mol
LogP3.78
Rot. Bonds8

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

2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid (PubChem CID 139561371) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid
PubChem CID139561371
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Name2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid
SMILESCS(=O)(=O)n1ccc2c(-c3cccc(CN)c3)cc(COc3ccccc3CC(=O)O)cc21
InChIInChI=1S/C25H24N2O5S/c1-33(30,31)27-10-9-21-22(19-7-4-5-17(11-19)15-26)12-18(13-23(21)27)16-32-24-8-3-2-6-20(24)14-25(28)29/h2-13H,14-16,26H2,1H3,(H,28,29)
InChIKeyMFRHJNYEZCPWOE-UHFFFAOYSA-N
XLogP3.78
TPSA111.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.78
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)phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid (CID 139561371) is 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid is CS(=O)(=O)n1ccc2c(-c3cccc(CN)c3)cc(COc3ccccc3CC(=O)O)cc21.
What is the InChIKey of 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid?
The InChIKey is MFRHJNYEZCPWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S/c1-33(30,31)27-10-9-21-22(19-7-4-5-17(11-19)15-26)12-18(13-23(21)27)16-32-24-8-3-2-6-20(24)14-25(28)29/h2-13H,14-16,26H2,1H3,(H,28,29).
What are the key properties of 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid?
2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid has a molecular weight of 464.54 g/mol, XLogP of 3.78, 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)phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139561371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).