3-[[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]methyl-methylamino]pentane-1-sulfinic acid

C27H31FN2O4S — CID 118002121

About 3-[[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]methyl-methylamino]pentane-1-sulfinic acid

3-[[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]methyl-methylamino]pentane-1-sulfinic acid (PubChem CID 118002121) has the molecular formula C27H31FN2O4S and a molecular weight of 498.62 g/mol. Its IUPAC name is 3-[[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]methyl-methylamino]pentane-1-sulfinic acid.

Molecular Properties

• Compound Name: 3-[[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]methyl-methylamino]pentane-1-sulfinic acid
• PubChem CID: 118002121
• Molecular Formula: C27H31FN2O4S
• Molecular Weight: 498.62 g/mol
• Exact Mass: 498.20
• IUPAC Name: 3-[[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]methyl-methylamino]pentane-1-sulfinic acid
• SMILES: CCC(CCS(=O)O)N(C)Cc1ccc(C2=C/C(=C3\C(=O)Nc4cc(F)ccc43)OC2(C)C)cc1
• InChI: InChI=1S/C27H31FN2O4S/c1-5-20(12-13-35(32)33)30(4)16-17-6-8-18(9-7-17)22-15-24(34-27(22,2)3)25-21-11-10-19(28)14-23(21)29-26(25)31/h6-11,14-15,20H,5,12-13,16H2,1-4H3,(H,29,31)(H,32,33)/b25-24+
• InChIKey: DFRPHSFIKLNXFK-OCOZRVBESA-N
• XLogP: 5.20
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.62
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]methyl-methylamino]pentane-1-sulfinic acid?

The IUPAC name of 3-[[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]methyl-methylamino]pentane-1-sulfinic acid (CID 118002121) is 3-[[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]methyl-methylamino]pentane-1-sulfinic acid.

What is the SMILES notation for 3-[[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]methyl-methylamino]pentane-1-sulfinic acid?

The canonical SMILES for 3-[[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]methyl-methylamino]pentane-1-sulfinic acid is CCC(CCS(=O)O)N(C)Cc1ccc(C2=C/C(=C3\C(=O)Nc4cc(F)ccc43)OC2(C)C)cc1.

What is the InChIKey of 3-[[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]methyl-methylamino]pentane-1-sulfinic acid?

The InChIKey is DFRPHSFIKLNXFK-OCOZRVBESA-N. The full InChI is InChI=1S/C27H31FN2O4S/c1-5-20(12-13-35(32)33)30(4)16-17-6-8-18(9-7-17)22-15-24(34-27(22,2)3)25-21-11-10-19(28)14-23(21)29-26(25)31/h6-11,14-15,20H,5,12-13,16H2,1-4H3,(H,29,31)(H,32,33)/b25-24+.

What are the key properties of 3-[[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]methyl-methylamino]pentane-1-sulfinic acid?

3-[[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]methyl-methylamino]pentane-1-sulfinic acid has a molecular weight of 498.62 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]methyl-methylamino]pentane-1-sulfinic acid is sourced from PubChem (CID 118002121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).