ethyl (5E)-4-hydroxy-5-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2-phenyliminothiophene-3-carboxylate

C30H31N3O4S — CID 136806325

About ethyl (5E)-4-hydroxy-5-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2-phenyliminothiophene-3-carboxylate

ethyl (5E)-4-hydroxy-5-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2-phenyliminothiophene-3-carboxylate (PubChem CID 136806325) has the molecular formula C30H31N3O4S and a molecular weight of 529.66 g/mol. Its IUPAC name is ethyl (5E)-4-hydroxy-5-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2-phenyliminothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5E)-4-hydroxy-5-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2-phenyliminothiophene-3-carboxylate
• PubChem CID: 136806325
• Molecular Formula: C30H31N3O4S
• Molecular Weight: 529.66 g/mol
• Exact Mass: 529.20
• IUPAC Name: ethyl (5E)-4-hydroxy-5-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2-phenyliminothiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C\c2cn(CC(=O)N3CCCC[C@@H]3C)c3ccccc23)S/C1=N\c1ccccc1
• InChI: InChI=1S/C30H31N3O4S/c1-3-37-30(36)27-28(35)25(38-29(27)31-22-12-5-4-6-13-22)17-21-18-32(24-15-8-7-14-23(21)24)19-26(34)33-16-10-9-11-20(33)2/h4-8,12-15,17-18,20,35H,3,9-11,16,19H2,1-2H3/b25-17+,31-29-/t20-/m0/s1
• InChIKey: MDOMCXSSAWRDPO-VVQUDKEMSA-N
• XLogP: 6.24
• TPSA: 84.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.66
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (5E)-4-hydroxy-5-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2-phenyliminothiophene-3-carboxylate?

The IUPAC name of ethyl (5E)-4-hydroxy-5-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2-phenyliminothiophene-3-carboxylate (CID 136806325) is ethyl (5E)-4-hydroxy-5-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2-phenyliminothiophene-3-carboxylate.

What is the SMILES notation for ethyl (5E)-4-hydroxy-5-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2-phenyliminothiophene-3-carboxylate?

The canonical SMILES for ethyl (5E)-4-hydroxy-5-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2-phenyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C\c2cn(CC(=O)N3CCCC[C@@H]3C)c3ccccc23)S/C1=N\c1ccccc1.

What is the InChIKey of ethyl (5E)-4-hydroxy-5-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2-phenyliminothiophene-3-carboxylate?

The InChIKey is MDOMCXSSAWRDPO-VVQUDKEMSA-N. The full InChI is InChI=1S/C30H31N3O4S/c1-3-37-30(36)27-28(35)25(38-29(27)31-22-12-5-4-6-13-22)17-21-18-32(24-15-8-7-14-23(21)24)19-26(34)33-16-10-9-11-20(33)2/h4-8,12-15,17-18,20,35H,3,9-11,16,19H2,1-2H3/b25-17+,31-29-/t20-/m0/s1.

What are the key properties of ethyl (5E)-4-hydroxy-5-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2-phenyliminothiophene-3-carboxylate?

ethyl (5E)-4-hydroxy-5-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2-phenyliminothiophene-3-carboxylate has a molecular weight of 529.66 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5E)-4-hydroxy-5-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2-phenyliminothiophene-3-carboxylate is sourced from PubChem (CID 136806325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).