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

C33H31FN2O7S — CID 69208468

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

methyl 4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-3-methylbenzoate (PubChem CID 69208468) has the molecular formula C33H31FN2O7S and a molecular weight of 618.68 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-methylbenzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-3-methylbenzoate
• PubChem CID: 69208468
• Molecular Formula: C33H31FN2O7S
• Molecular Weight: 618.68 g/mol
• Exact Mass: 618.18
• IUPAC Name: methyl 4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-3-methylbenzoate
• SMILES: COC(=O)c1ccc(OCCNC(=O)[C@@H]2Cc3ccccc3N2S(=O)(=O)c2ccc(-c3ccc(F)cc3OC)cc2)c(C)c1
• InChI: InChI=1S/C33H31FN2O7S/c1-21-18-24(33(38)42-3)10-15-30(21)43-17-16-35-32(37)29-19-23-6-4-5-7-28(23)36(29)44(39,40)26-12-8-22(9-13-26)27-14-11-25(34)20-31(27)41-2/h4-15,18,20,29H,16-17,19H2,1-3H3,(H,35,37)/t29-/m0/s1
• InChIKey: TVGVSHMFCCQMRR-LJAQVGFWSA-N
• XLogP: 4.91
• 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	618.68
LogP ≤ 5	4.91
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-methylbenzoate?

The IUPAC name of methyl 4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-3-methylbenzoate (CID 69208468) is methyl 4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-3-methylbenzoate.

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-methylbenzoate?

The canonical SMILES for methyl 4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-3-methylbenzoate is COC(=O)c1ccc(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-methylbenzoate?

The InChIKey is TVGVSHMFCCQMRR-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H31FN2O7S/c1-21-18-24(33(38)42-3)10-15-30(21)43-17-16-35-32(37)29-19-23-6-4-5-7-28(23)36(29)44(39,40)26-12-8-22(9-13-26)27-14-11-25(34)20-31(27)41-2/h4-15,18,20,29H,16-17,19H2,1-3H3,(H,35,37)/t29-/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-methylbenzoate?

methyl 4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-3-methylbenzoate has a molecular weight of 618.68 g/mol, XLogP of 4.91, 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-methylbenzoate is sourced from PubChem (CID 69208468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).