methyl 2-[[1-[3-[5-fluoro-3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carbonyl]-methylamino]-2-methylpropanoate

C36H33FN4O5S2 — CID 156685622

About methyl 2-[[1-[3-[5-fluoro-3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carbonyl]-methylamino]-2-methylpropanoate

methyl 2-[[1-[3-[5-fluoro-3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carbonyl]-methylamino]-2-methylpropanoate (PubChem CID 156685622) has the molecular formula C36H33FN4O5S2 and a molecular weight of 684.82 g/mol. Its IUPAC name is methyl 2-[[1-[3-[5-fluoro-3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carbonyl]-methylamino]-2-methylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[[1-[3-[5-fluoro-3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carbonyl]-methylamino]-2-methylpropanoate
• PubChem CID: 156685622
• Molecular Formula: C36H33FN4O5S2
• Molecular Weight: 684.82 g/mol
• Exact Mass: 684.19
• IUPAC Name: methyl 2-[[1-[3-[5-fluoro-3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carbonyl]-methylamino]-2-methylpropanoate
• SMILES: [C-]#[N+]c1sccc1-c1c(-c2cccc(N3CC(C(=O)N(C)C(C)(C)C(=O)OC)C3)c2)n(S(=O)(=O)c2ccc(C)cc2)c2ccc(F)cc12
• InChI: InChI=1S/C36H33FN4O5S2/c1-22-10-13-27(14-11-22)48(44,45)41-30-15-12-25(37)19-29(30)31(28-16-17-47-33(28)38-4)32(41)23-8-7-9-26(18-23)40-20-24(21-40)34(42)39(5)36(2,3)35(43)46-6/h7-19,24H,20-21H2,1-3,5-6H3
• InChIKey: OJXFKXBIPRWMJR-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 93.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.82
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[3-[5-fluoro-3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carbonyl]-methylamino]-2-methylpropanoate?

The IUPAC name of methyl 2-[[1-[3-[5-fluoro-3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carbonyl]-methylamino]-2-methylpropanoate (CID 156685622) is methyl 2-[[1-[3-[5-fluoro-3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carbonyl]-methylamino]-2-methylpropanoate.

What is the SMILES notation for methyl 2-[[1-[3-[5-fluoro-3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carbonyl]-methylamino]-2-methylpropanoate?

The canonical SMILES for methyl 2-[[1-[3-[5-fluoro-3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carbonyl]-methylamino]-2-methylpropanoate is [C-]#[N+]c1sccc1-c1c(-c2cccc(N3CC(C(=O)N(C)C(C)(C)C(=O)OC)C3)c2)n(S(=O)(=O)c2ccc(C)cc2)c2ccc(F)cc12.

What is the InChIKey of methyl 2-[[1-[3-[5-fluoro-3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carbonyl]-methylamino]-2-methylpropanoate?

The InChIKey is OJXFKXBIPRWMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33FN4O5S2/c1-22-10-13-27(14-11-22)48(44,45)41-30-15-12-25(37)19-29(30)31(28-16-17-47-33(28)38-4)32(41)23-8-7-9-26(18-23)40-20-24(21-40)34(42)39(5)36(2,3)35(43)46-6/h7-19,24H,20-21H2,1-3,5-6H3.

What are the key properties of methyl 2-[[1-[3-[5-fluoro-3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carbonyl]-methylamino]-2-methylpropanoate?

methyl 2-[[1-[3-[5-fluoro-3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carbonyl]-methylamino]-2-methylpropanoate has a molecular weight of 684.82 g/mol, XLogP of 7.12, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[1-[3-[5-fluoro-3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carbonyl]-methylamino]-2-methylpropanoate is sourced from PubChem (CID 156685622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).