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

C30H25FN2O5S — CID 69213858

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

methyl 4-[[[(2S)-1-[4-(4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoate (PubChem CID 69213858) has the molecular formula C30H25FN2O5S and a molecular weight of 544.60 g/mol. Its IUPAC name is methyl 4-[[[(2S)-1-[4-(4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[[(2S)-1-[4-(4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoate
• PubChem CID: 69213858
• Molecular Formula: C30H25FN2O5S
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.15
• IUPAC Name: methyl 4-[[[(2S)-1-[4-(4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoate
• SMILES: COC(=O)c1ccc(CNC(=O)[C@@H]2Cc3ccccc3N2S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)cc1
• InChI: InChI=1S/C30H25FN2O5S/c1-38-30(35)23-8-6-20(7-9-23)19-32-29(34)28-18-24-4-2-3-5-27(24)33(28)39(36,37)26-16-12-22(13-17-26)21-10-14-25(31)15-11-21/h2-17,28H,18-19H2,1H3,(H,32,34)/t28-/m0/s1
• InChIKey: RCUFJGUOZYIXCT-NDEPHWFRSA-N
• XLogP: 4.72
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.60
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl 4-[[[(2S)-1-[4-(4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoate (CID 69213858) is methyl 4-[[[(2S)-1-[4-(4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoate.

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

The canonical SMILES for methyl 4-[[[(2S)-1-[4-(4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)[C@@H]2Cc3ccccc3N2S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)cc1.

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

The InChIKey is RCUFJGUOZYIXCT-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H25FN2O5S/c1-38-30(35)23-8-6-20(7-9-23)19-32-29(34)28-18-24-4-2-3-5-27(24)33(28)39(36,37)26-16-12-22(13-17-26)21-10-14-25(31)15-11-21/h2-17,28H,18-19H2,1H3,(H,32,34)/t28-/m0/s1.

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

methyl 4-[[[(2S)-1-[4-(4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoate has a molecular weight of 544.60 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[[(2S)-1-[4-(4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 69213858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).