1-[3-[5-fluoro-3-(3-isocyanothiophen-2-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carboxylic acid

C30H22FN3O4S2 — CID 156685669

About 1-[3-[5-fluoro-3-(3-isocyanothiophen-2-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carboxylic acid

1-[3-[5-fluoro-3-(3-isocyanothiophen-2-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carboxylic acid (PubChem CID 156685669) has the molecular formula C30H22FN3O4S2 and a molecular weight of 571.66 g/mol. Its IUPAC name is 1-[3-[5-fluoro-3-(3-isocyanothiophen-2-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[5-fluoro-3-(3-isocyanothiophen-2-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carboxylic acid
• PubChem CID: 156685669
• Molecular Formula: C30H22FN3O4S2
• Molecular Weight: 571.66 g/mol
• Exact Mass: 571.10
• IUPAC Name: 1-[3-[5-fluoro-3-(3-isocyanothiophen-2-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carboxylic acid
• SMILES: [C-]#[N+]c1ccsc1-c1c(-c2cccc(N3CC(C(=O)O)C3)c2)n(S(=O)(=O)c2ccc(C)cc2)c2ccc(F)cc12
• InChI: InChI=1S/C30H22FN3O4S2/c1-18-6-9-23(10-7-18)40(37,38)34-26-11-8-21(31)15-24(26)27(29-25(32-2)12-13-39-29)28(34)19-4-3-5-22(14-19)33-16-20(17-33)30(35)36/h3-15,20H,16-17H2,1H3,(H,35,36)
• InChIKey: JMDUZGMPRJJXJB-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 83.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.66
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-[5-fluoro-3-(3-isocyanothiophen-2-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carboxylic acid (CID 156685669) is 1-[3-[5-fluoro-3-(3-isocyanothiophen-2-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carboxylic acid.

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

The canonical SMILES for 1-[3-[5-fluoro-3-(3-isocyanothiophen-2-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carboxylic acid is [C-]#[N+]c1ccsc1-c1c(-c2cccc(N3CC(C(=O)O)C3)c2)n(S(=O)(=O)c2ccc(C)cc2)c2ccc(F)cc12.

What is the InChIKey of 1-[3-[5-fluoro-3-(3-isocyanothiophen-2-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carboxylic acid?

The InChIKey is JMDUZGMPRJJXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22FN3O4S2/c1-18-6-9-23(10-7-18)40(37,38)34-26-11-8-21(31)15-24(26)27(29-25(32-2)12-13-39-29)28(34)19-4-3-5-22(14-19)33-16-20(17-33)30(35)36/h3-15,20H,16-17H2,1H3,(H,35,36).

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

1-[3-[5-fluoro-3-(3-isocyanothiophen-2-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carboxylic acid has a molecular weight of 571.66 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-fluoro-3-(3-isocyanothiophen-2-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 156685669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).