methyl 2-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoate

C32H28F2N2O7S — CID 69214769

About methyl 2-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoate

methyl 2-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoate (PubChem CID 69214769) has the molecular formula C32H28F2N2O7S and a molecular weight of 622.65 g/mol. Its IUPAC name is methyl 2-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoate.

Molecular Properties

• Compound Name: methyl 2-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoate
• PubChem CID: 69214769
• Molecular Formula: C32H28F2N2O7S
• Molecular Weight: 622.65 g/mol
• Exact Mass: 622.16
• IUPAC Name: methyl 2-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoate
• SMILES: COC(=O)c1ccc(OCCNC(=O)[C@@H]2Cc3ccccc3N2S(=O)(=O)c2ccc(-c3ccc(F)cc3OC)cc2)cc1F
• InChI: InChI=1S/C32H28F2N2O7S/c1-41-30-18-22(33)9-13-25(30)20-7-11-24(12-8-20)44(39,40)36-28-6-4-3-5-21(28)17-29(36)31(37)35-15-16-43-23-10-14-26(27(34)19-23)32(38)42-2/h3-14,18-19,29H,15-17H2,1-2H3,(H,35,37)/t29-/m0/s1
• InChIKey: PDWCEGFHMZSYGB-LJAQVGFWSA-N
• XLogP: 4.74
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.65
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoate?

The IUPAC name of methyl 2-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoate (CID 69214769) is methyl 2-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoate.

What is the SMILES notation for methyl 2-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoate?

The canonical SMILES for methyl 2-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoate is COC(=O)c1ccc(OCCNC(=O)[C@@H]2Cc3ccccc3N2S(=O)(=O)c2ccc(-c3ccc(F)cc3OC)cc2)cc1F.

What is the InChIKey of methyl 2-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoate?

The InChIKey is PDWCEGFHMZSYGB-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H28F2N2O7S/c1-41-30-18-22(33)9-13-25(30)20-7-11-24(12-8-20)44(39,40)36-28-6-4-3-5-21(28)17-29(36)31(37)35-15-16-43-23-10-14-26(27(34)19-23)32(38)42-2/h3-14,18-19,29H,15-17H2,1-2H3,(H,35,37)/t29-/m0/s1.

What are the key properties of methyl 2-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoate?

methyl 2-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoate has a molecular weight of 622.65 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoate is sourced from PubChem (CID 69214769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).