2-[2-[[7-[3-(aminomethyl)phenyl]-1-(2-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid

C31H28N2O5S — CID 175349336

About 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(2-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid

2-[2-[[7-[3-(aminomethyl)phenyl]-1-(2-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid (PubChem CID 175349336) has the molecular formula C31H28N2O5S and a molecular weight of 540.64 g/mol. Its IUPAC name is 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(2-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(2-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid
• PubChem CID: 175349336
• Molecular Formula: C31H28N2O5S
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.17
• IUPAC Name: 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(2-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid
• SMILES: Cc1ccccc1S(=O)(=O)n1ccc2cc(COc3ccccc3CC(=O)O)cc(-c3cccc(CN)c3)c21
• InChI: InChI=1S/C31H28N2O5S/c1-21-7-2-5-12-29(21)39(36,37)33-14-13-26-16-23(20-38-28-11-4-3-9-25(28)18-30(34)35)17-27(31(26)33)24-10-6-8-22(15-24)19-32/h2-17H,18-20,32H2,1H3,(H,34,35)
• InChIKey: HWPNDRNNUGDXAC-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 111.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(2-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid?

The IUPAC name of 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(2-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid (CID 175349336) is 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(2-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid.

What is the SMILES notation for 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(2-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid?

The canonical SMILES for 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(2-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid is Cc1ccccc1S(=O)(=O)n1ccc2cc(COc3ccccc3CC(=O)O)cc(-c3cccc(CN)c3)c21.

What is the InChIKey of 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(2-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid?

The InChIKey is HWPNDRNNUGDXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O5S/c1-21-7-2-5-12-29(21)39(36,37)33-14-13-26-16-23(20-38-28-11-4-3-9-25(28)18-30(34)35)17-27(31(26)33)24-10-6-8-22(15-24)19-32/h2-17H,18-20,32H2,1H3,(H,34,35).

What are the key properties of 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(2-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid?

2-[2-[[7-[3-(aminomethyl)phenyl]-1-(2-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid has a molecular weight of 540.64 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(2-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 175349336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).