methyl 3-[3-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]bicyclo[1.1.1]pentane-1-carboxylate

C33H26N2O4S2 — CID 156685975

About methyl 3-[3-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]bicyclo[1.1.1]pentane-1-carboxylate

methyl 3-[3-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 156685975) has the molecular formula C33H26N2O4S2 and a molecular weight of 578.72 g/mol. Its IUPAC name is methyl 3-[3-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]bicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[3-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]bicyclo[1.1.1]pentane-1-carboxylate
• PubChem CID: 156685975
• Molecular Formula: C33H26N2O4S2
• Molecular Weight: 578.72 g/mol
• Exact Mass: 578.13
• IUPAC Name: methyl 3-[3-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]bicyclo[1.1.1]pentane-1-carboxylate
• SMILES: [C-]#[N+]c1sccc1-c1c(-c2cccc(C34CC(C(=O)OC)(C3)C4)c2)n(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
• InChI: InChI=1S/C33H26N2O4S2/c1-21-11-13-24(14-12-21)41(37,38)35-27-10-5-4-9-25(27)28(26-15-16-40-30(26)34-2)29(35)22-7-6-8-23(17-22)32-18-33(19-32,20-32)31(36)39-3/h4-17H,18-20H2,1,3H3
• InChIKey: ANTZJEBGHSPCHN-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 69.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.72
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
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 methyl 3-[3-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]bicyclo[1.1.1]pentane-1-carboxylate?

The IUPAC name of methyl 3-[3-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]bicyclo[1.1.1]pentane-1-carboxylate (CID 156685975) is methyl 3-[3-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]bicyclo[1.1.1]pentane-1-carboxylate.

What is the SMILES notation for methyl 3-[3-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]bicyclo[1.1.1]pentane-1-carboxylate?

The canonical SMILES for methyl 3-[3-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]bicyclo[1.1.1]pentane-1-carboxylate is [C-]#[N+]c1sccc1-c1c(-c2cccc(C34CC(C(=O)OC)(C3)C4)c2)n(S(=O)(=O)c2ccc(C)cc2)c2ccccc12.

What is the InChIKey of methyl 3-[3-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]bicyclo[1.1.1]pentane-1-carboxylate?

The InChIKey is ANTZJEBGHSPCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N2O4S2/c1-21-11-13-24(14-12-21)41(37,38)35-27-10-5-4-9-25(27)28(26-15-16-40-30(26)34-2)29(35)22-7-6-8-23(17-22)32-18-33(19-32,20-32)31(36)39-3/h4-17H,18-20H2,1,3H3.

What are the key properties of methyl 3-[3-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]bicyclo[1.1.1]pentane-1-carboxylate?

methyl 3-[3-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]bicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 578.72 g/mol, XLogP of 7.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]bicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 156685975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).