2-[3-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]-2-methylpropanoic acid

C30H24N2O4S2 — CID 156685705

About 2-[3-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]-2-methylpropanoic acid

2-[3-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]-2-methylpropanoic acid (PubChem CID 156685705) has the molecular formula C30H24N2O4S2 and a molecular weight of 540.67 g/mol. Its IUPAC name is 2-[3-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]-2-methylpropanoic acid
• PubChem CID: 156685705
• Molecular Formula: C30H24N2O4S2
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.12
• IUPAC Name: 2-[3-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]-2-methylpropanoic acid
• SMILES: [C-]#[N+]c1sccc1-c1c(-c2cccc(C(C)(C)C(=O)O)c2)n(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
• InChI: InChI=1S/C30H24N2O4S2/c1-19-12-14-22(15-13-19)38(35,36)32-25-11-6-5-10-23(25)26(24-16-17-37-28(24)31-4)27(32)20-8-7-9-21(18-20)30(2,3)29(33)34/h5-18H,1-3H3,(H,33,34)
• InChIKey: JWQFEUVTHILQAZ-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 80.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]-2-methylpropanoic acid (CID 156685705) is 2-[3-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]-2-methylpropanoic acid.

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

The canonical SMILES for 2-[3-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]-2-methylpropanoic acid is [C-]#[N+]c1sccc1-c1c(-c2cccc(C(C)(C)C(=O)O)c2)n(S(=O)(=O)c2ccc(C)cc2)c2ccccc12.

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

The InChIKey is JWQFEUVTHILQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O4S2/c1-19-12-14-22(15-13-19)38(35,36)32-25-11-6-5-10-23(25)26(24-16-17-37-28(24)31-4)27(32)20-8-7-9-21(18-20)30(2,3)29(33)34/h5-18H,1-3H3,(H,33,34).

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

2-[3-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]-2-methylpropanoic acid has a molecular weight of 540.67 g/mol, XLogP of 7.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 156685705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).