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

C31H24FN3O4S2 — CID 156685885

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

1-[3-[5-fluoro-3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]-3-methylazetidine-3-carboxylic acid (PubChem CID 156685885) has the molecular formula C31H24FN3O4S2 and a molecular weight of 585.68 g/mol. Its IUPAC name is 1-[3-[5-fluoro-3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]-3-methylazetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[5-fluoro-3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]-3-methylazetidine-3-carboxylic acid
• PubChem CID: 156685885
• Molecular Formula: C31H24FN3O4S2
• Molecular Weight: 585.68 g/mol
• Exact Mass: 585.12
• IUPAC Name: 1-[3-[5-fluoro-3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]-3-methylazetidine-3-carboxylic acid
• SMILES: [C-]#[N+]c1sccc1-c1c(-c2cccc(N3CC(C)(C(=O)O)C3)c2)n(S(=O)(=O)c2ccc(C)cc2)c2ccc(F)cc12
• InChI: InChI=1S/C31H24FN3O4S2/c1-19-7-10-23(11-8-19)41(38,39)35-26-12-9-21(32)16-25(26)27(24-13-14-40-29(24)33-3)28(35)20-5-4-6-22(15-20)34-17-31(2,18-34)30(36)37/h4-16H,17-18H2,1-2H3,(H,36,37)
• InChIKey: SSNIZSVSUZRKAI-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 83.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.68
LogP ≤ 5	7.18
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-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]-3-methylazetidine-3-carboxylic acid?

The IUPAC name of 1-[3-[5-fluoro-3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]-3-methylazetidine-3-carboxylic acid (CID 156685885) is 1-[3-[5-fluoro-3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]-3-methylazetidine-3-carboxylic acid.

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

The canonical SMILES for 1-[3-[5-fluoro-3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]-3-methylazetidine-3-carboxylic acid is [C-]#[N+]c1sccc1-c1c(-c2cccc(N3CC(C)(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-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]-3-methylazetidine-3-carboxylic acid?

The InChIKey is SSNIZSVSUZRKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN3O4S2/c1-19-7-10-23(11-8-19)41(38,39)35-26-12-9-21(32)16-25(26)27(24-13-14-40-29(24)33-3)28(35)20-5-4-6-22(15-20)34-17-31(2,18-34)30(36)37/h4-16H,17-18H2,1-2H3,(H,36,37).

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

1-[3-[5-fluoro-3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]-3-methylazetidine-3-carboxylic acid has a molecular weight of 585.68 g/mol, XLogP of 7.18, 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-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]-3-methylazetidine-3-carboxylic acid is sourced from PubChem (CID 156685885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).