2-[4-[2-[[(2S)-1-[4-(2-chloro-5-methylphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid

C32H29ClN2O6S — CID 69212217

About 2-[4-[2-[[(2S)-1-[4-(2-chloro-5-methylphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid

2-[4-[2-[[(2S)-1-[4-(2-chloro-5-methylphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid (PubChem CID 69212217) has the molecular formula C32H29ClN2O6S and a molecular weight of 605.11 g/mol. Its IUPAC name is 2-[4-[2-[[(2S)-1-[4-(2-chloro-5-methylphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[(2S)-1-[4-(2-chloro-5-methylphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid
• PubChem CID: 69212217
• Molecular Formula: C32H29ClN2O6S
• Molecular Weight: 605.11 g/mol
• Exact Mass: 604.14
• IUPAC Name: 2-[4-[2-[[(2S)-1-[4-(2-chloro-5-methylphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid
• SMILES: Cc1ccc(Cl)c(-c2ccc(S(=O)(=O)N3c4ccccc4C[C@H]3C(=O)NCCOc3ccc(CC(=O)O)cc3)cc2)c1
• InChI: InChI=1S/C32H29ClN2O6S/c1-21-6-15-28(33)27(18-21)23-9-13-26(14-10-23)42(39,40)35-29-5-3-2-4-24(29)20-30(35)32(38)34-16-17-41-25-11-7-22(8-12-25)19-31(36)37/h2-15,18,30H,16-17,19-20H2,1H3,(H,34,38)(H,36,37)/t30-/m0/s1
• InChIKey: RFLHXBLKCZKKPA-PMERELPUSA-N
• XLogP: 5.26
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.11
LogP ≤ 5	5.26
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-chloro-5-methylphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid?

The IUPAC name of 2-[4-[2-[[(2S)-1-[4-(2-chloro-5-methylphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid (CID 69212217) is 2-[4-[2-[[(2S)-1-[4-(2-chloro-5-methylphenyl)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-chloro-5-methylphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid?

The canonical SMILES for 2-[4-[2-[[(2S)-1-[4-(2-chloro-5-methylphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid is Cc1ccc(Cl)c(-c2ccc(S(=O)(=O)N3c4ccccc4C[C@H]3C(=O)NCCOc3ccc(CC(=O)O)cc3)cc2)c1.

What is the InChIKey of 2-[4-[2-[[(2S)-1-[4-(2-chloro-5-methylphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid?

The InChIKey is RFLHXBLKCZKKPA-PMERELPUSA-N. The full InChI is InChI=1S/C32H29ClN2O6S/c1-21-6-15-28(33)27(18-21)23-9-13-26(14-10-23)42(39,40)35-29-5-3-2-4-24(29)20-30(35)32(38)34-16-17-41-25-11-7-22(8-12-25)19-31(36)37/h2-15,18,30H,16-17,19-20H2,1H3,(H,34,38)(H,36,37)/t30-/m0/s1.

What are the key properties of 2-[4-[2-[[(2S)-1-[4-(2-chloro-5-methylphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid?

2-[4-[2-[[(2S)-1-[4-(2-chloro-5-methylphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid has a molecular weight of 605.11 g/mol, XLogP of 5.26, 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-chloro-5-methylphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid is sourced from PubChem (CID 69212217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).