methyl 4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-3,5-dimethylbenzoate

C34H33FN2O7S — CID 69212550

About methyl 4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-3,5-dimethylbenzoate

methyl 4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-3,5-dimethylbenzoate (PubChem CID 69212550) has the molecular formula C34H33FN2O7S and a molecular weight of 632.71 g/mol. Its IUPAC name is methyl 4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-3,5-dimethylbenzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-3,5-dimethylbenzoate
• PubChem CID: 69212550
• Molecular Formula: C34H33FN2O7S
• Molecular Weight: 632.71 g/mol
• Exact Mass: 632.20
• IUPAC Name: methyl 4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-3,5-dimethylbenzoate
• SMILES: COC(=O)c1cc(C)c(OCCNC(=O)[C@@H]2Cc3ccccc3N2S(=O)(=O)c2ccc(-c3ccc(F)cc3OC)cc2)c(C)c1
• InChI: InChI=1S/C34H33FN2O7S/c1-21-17-25(34(39)43-4)18-22(2)32(21)44-16-15-36-33(38)30-19-24-7-5-6-8-29(24)37(30)45(40,41)27-12-9-23(10-13-27)28-14-11-26(35)20-31(28)42-3/h5-14,17-18,20,30H,15-16,19H2,1-4H3,(H,36,38)/t30-/m0/s1
• InChIKey: JTZHZGRIORTMIK-PMERELPUSA-N
• XLogP: 5.22
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.71
LogP ≤ 5	5.22
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 4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-3,5-dimethylbenzoate?

The IUPAC name of methyl 4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-3,5-dimethylbenzoate (CID 69212550) is methyl 4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-3,5-dimethylbenzoate.

What is the SMILES notation for methyl 4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-3,5-dimethylbenzoate?

The canonical SMILES for methyl 4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-3,5-dimethylbenzoate is COC(=O)c1cc(C)c(OCCNC(=O)[C@@H]2Cc3ccccc3N2S(=O)(=O)c2ccc(-c3ccc(F)cc3OC)cc2)c(C)c1.

What is the InChIKey of methyl 4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-3,5-dimethylbenzoate?

The InChIKey is JTZHZGRIORTMIK-PMERELPUSA-N. The full InChI is InChI=1S/C34H33FN2O7S/c1-21-17-25(34(39)43-4)18-22(2)32(21)44-16-15-36-33(38)30-19-24-7-5-6-8-29(24)37(30)45(40,41)27-12-9-23(10-13-27)28-14-11-26(35)20-31(28)42-3/h5-14,17-18,20,30H,15-16,19H2,1-4H3,(H,36,38)/t30-/m0/s1.

What are the key properties of methyl 4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-3,5-dimethylbenzoate?

methyl 4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-3,5-dimethylbenzoate has a molecular weight of 632.71 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-3,5-dimethylbenzoate is sourced from PubChem (CID 69212550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).