2-[4-[[benzenesulfonyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]-2-(carboxymethoxy)phenoxy]acetic acid

C28H28N2O9S — CID 11433036

About 2-[4-[[benzenesulfonyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]-2-(carboxymethoxy)phenoxy]acetic acid

2-[4-[[benzenesulfonyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]-2-(carboxymethoxy)phenoxy]acetic acid (PubChem CID 11433036) has the molecular formula C28H28N2O9S and a molecular weight of 568.60 g/mol. Its IUPAC name is 2-[4-[[benzenesulfonyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]-2-(carboxymethoxy)phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[benzenesulfonyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]-2-(carboxymethoxy)phenoxy]acetic acid
• PubChem CID: 11433036
• Molecular Formula: C28H28N2O9S
• Molecular Weight: 568.60 g/mol
• Exact Mass: 568.15
• IUPAC Name: 2-[4-[[benzenesulfonyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]-2-(carboxymethoxy)phenoxy]acetic acid
• SMILES: COc1ccc2[nH]cc(CCN(Cc3ccc(OCC(=O)O)c(OCC(=O)O)c3)S(=O)(=O)c3ccccc3)c2c1
• InChI: InChI=1S/C28H28N2O9S/c1-37-21-8-9-24-23(14-21)20(15-29-24)11-12-30(40(35,36)22-5-3-2-4-6-22)16-19-7-10-25(38-17-27(31)32)26(13-19)39-18-28(33)34/h2-10,13-15,29H,11-12,16-18H2,1H3,(H,31,32)(H,33,34)
• InChIKey: UKWHDKJHPIPNGJ-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 155.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.60
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[benzenesulfonyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]-2-(carboxymethoxy)phenoxy]acetic acid?

The IUPAC name of 2-[4-[[benzenesulfonyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]-2-(carboxymethoxy)phenoxy]acetic acid (CID 11433036) is 2-[4-[[benzenesulfonyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]-2-(carboxymethoxy)phenoxy]acetic acid.

What is the SMILES notation for 2-[4-[[benzenesulfonyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]-2-(carboxymethoxy)phenoxy]acetic acid?

The canonical SMILES for 2-[4-[[benzenesulfonyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]-2-(carboxymethoxy)phenoxy]acetic acid is COc1ccc2[nH]cc(CCN(Cc3ccc(OCC(=O)O)c(OCC(=O)O)c3)S(=O)(=O)c3ccccc3)c2c1.

What is the InChIKey of 2-[4-[[benzenesulfonyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]-2-(carboxymethoxy)phenoxy]acetic acid?

The InChIKey is UKWHDKJHPIPNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O9S/c1-37-21-8-9-24-23(14-21)20(15-29-24)11-12-30(40(35,36)22-5-3-2-4-6-22)16-19-7-10-25(38-17-27(31)32)26(13-19)39-18-28(33)34/h2-10,13-15,29H,11-12,16-18H2,1H3,(H,31,32)(H,33,34).

What are the key properties of 2-[4-[[benzenesulfonyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]-2-(carboxymethoxy)phenoxy]acetic acid?

2-[4-[[benzenesulfonyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]-2-(carboxymethoxy)phenoxy]acetic acid has a molecular weight of 568.60 g/mol, XLogP of 3.54, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[benzenesulfonyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]-2-(carboxymethoxy)phenoxy]acetic acid is sourced from PubChem (CID 11433036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).