2-[4-[2-[[(2S)-1-[4-(2-chlorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid

C31H27ClN2O6S — CID 69208715

About 2-[4-[2-[[(2S)-1-[4-(2-chlorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid

2-[4-[2-[[(2S)-1-[4-(2-chlorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid (PubChem CID 69208715) has the molecular formula C31H27ClN2O6S and a molecular weight of 591.09 g/mol. Its IUPAC name is 2-[4-[2-[[(2S)-1-[4-(2-chlorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[(2S)-1-[4-(2-chlorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid
• PubChem CID: 69208715
• Molecular Formula: C31H27ClN2O6S
• Molecular Weight: 591.09 g/mol
• Exact Mass: 590.13
• IUPAC Name: 2-[4-[2-[[(2S)-1-[4-(2-chlorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid
• SMILES: O=C(O)Cc1ccc(OCCNC(=O)[C@@H]2Cc3ccccc3N2S(=O)(=O)c2ccc(-c3ccccc3Cl)cc2)cc1
• InChI: InChI=1S/C31H27ClN2O6S/c32-27-7-3-2-6-26(27)22-11-15-25(16-12-22)41(38,39)34-28-8-4-1-5-23(28)20-29(34)31(37)33-17-18-40-24-13-9-21(10-14-24)19-30(35)36/h1-16,29H,17-20H2,(H,33,37)(H,35,36)/t29-/m0/s1
• InChIKey: DGSILTQQIQWIKS-LJAQVGFWSA-N
• XLogP: 4.95
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.09
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
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-[[(2S)-1-[4-(2-chlorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid?

The IUPAC name of 2-[4-[2-[[(2S)-1-[4-(2-chlorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid (CID 69208715) is 2-[4-[2-[[(2S)-1-[4-(2-chlorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[2-[[(2S)-1-[4-(2-chlorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid?

The canonical SMILES for 2-[4-[2-[[(2S)-1-[4-(2-chlorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid is O=C(O)Cc1ccc(OCCNC(=O)[C@@H]2Cc3ccccc3N2S(=O)(=O)c2ccc(-c3ccccc3Cl)cc2)cc1.

What is the InChIKey of 2-[4-[2-[[(2S)-1-[4-(2-chlorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid?

The InChIKey is DGSILTQQIQWIKS-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H27ClN2O6S/c32-27-7-3-2-6-26(27)22-11-15-25(16-12-22)41(38,39)34-28-8-4-1-5-23(28)20-29(34)31(37)33-17-18-40-24-13-9-21(10-14-24)19-30(35)36/h1-16,29H,17-20H2,(H,33,37)(H,35,36)/t29-/m0/s1.

What are the key properties of 2-[4-[2-[[(2S)-1-[4-(2-chlorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid?

2-[4-[2-[[(2S)-1-[4-(2-chlorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid has a molecular weight of 591.09 g/mol, XLogP of 4.95, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[(2S)-1-[4-(2-chlorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid is sourced from PubChem (CID 69208715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).