2-[[4-[2-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]-1H-indol-7-yl]oxy]acetic acid

C29H31N3O6S — CID 10099037

About 2-[[4-[2-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]-1H-indol-7-yl]oxy]acetic acid

2-[[4-[2-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]-1H-indol-7-yl]oxy]acetic acid (PubChem CID 10099037) has the molecular formula C29H31N3O6S and a molecular weight of 549.65 g/mol. Its IUPAC name is 2-[[4-[2-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]-1H-indol-7-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]-1H-indol-7-yl]oxy]acetic acid
• PubChem CID: 10099037
• Molecular Formula: C29H31N3O6S
• Molecular Weight: 549.65 g/mol
• Exact Mass: 549.19
• IUPAC Name: 2-[[4-[2-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]-1H-indol-7-yl]oxy]acetic acid
• SMILES: O=C(O)COc1ccc(CC(NS(=O)(=O)c2ccccc2)C(=O)NCCCCc2ccccc2)c2cc[nH]c12
• InChI: InChI=1S/C29H31N3O6S/c33-27(34)20-38-26-15-14-22(24-16-18-30-28(24)26)19-25(32-39(36,37)23-12-5-2-6-13-23)29(35)31-17-8-7-11-21-9-3-1-4-10-21/h1-6,9-10,12-16,18,25,30,32H,7-8,11,17,19-20H2,(H,31,35)(H,33,34)
• InChIKey: WEFHUASPGBSDLC-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 137.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.65
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]-1H-indol-7-yl]oxy]acetic acid?

The IUPAC name of 2-[[4-[2-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]-1H-indol-7-yl]oxy]acetic acid (CID 10099037) is 2-[[4-[2-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]-1H-indol-7-yl]oxy]acetic acid.

What is the SMILES notation for 2-[[4-[2-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]-1H-indol-7-yl]oxy]acetic acid?

The canonical SMILES for 2-[[4-[2-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]-1H-indol-7-yl]oxy]acetic acid is O=C(O)COc1ccc(CC(NS(=O)(=O)c2ccccc2)C(=O)NCCCCc2ccccc2)c2cc[nH]c12.

What is the InChIKey of 2-[[4-[2-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]-1H-indol-7-yl]oxy]acetic acid?

The InChIKey is WEFHUASPGBSDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O6S/c33-27(34)20-38-26-15-14-22(24-16-18-30-28(24)26)19-25(32-39(36,37)23-12-5-2-6-13-23)29(35)31-17-8-7-11-21-9-3-1-4-10-21/h1-6,9-10,12-16,18,25,30,32H,7-8,11,17,19-20H2,(H,31,35)(H,33,34).

What are the key properties of 2-[[4-[2-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]-1H-indol-7-yl]oxy]acetic acid?

2-[[4-[2-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]-1H-indol-7-yl]oxy]acetic acid has a molecular weight of 549.65 g/mol, XLogP of 3.66, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]-1H-indol-7-yl]oxy]acetic acid is sourced from PubChem (CID 10099037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).