methyl (2S)-2-[3-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]indol-1-yl]propanoate

C31H30N4O5 — CID 126404644

About methyl (2S)-2-[3-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]indol-1-yl]propanoate

methyl (2S)-2-[3-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]indol-1-yl]propanoate (PubChem CID 126404644) has the molecular formula C31H30N4O5 and a molecular weight of 538.60 g/mol. Its IUPAC name is methyl (2S)-2-[3-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]indol-1-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[3-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]indol-1-yl]propanoate
• PubChem CID: 126404644
• Molecular Formula: C31H30N4O5
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.22
• IUPAC Name: methyl (2S)-2-[3-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]indol-1-yl]propanoate
• SMILES: COC(=O)[C@H](C)n1cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)c2ccccc21
• InChI: InChI=1S/C31H30N4O5/c1-20-9-10-21(2)35(20)24-11-13-25(14-12-24)39-19-26-15-16-29(40-26)30(36)33-32-17-23-18-34(22(3)31(37)38-4)28-8-6-5-7-27(23)28/h5-18,22H,19H2,1-4H3,(H,33,36)/b32-17+/t22-/m0/s1
• InChIKey: BIOGXWNDZCEJFC-NYHPFTRHSA-N
• XLogP: 5.72
• TPSA: 99.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]indol-1-yl]propanoate?

The IUPAC name of methyl (2S)-2-[3-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]indol-1-yl]propanoate (CID 126404644) is methyl (2S)-2-[3-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]indol-1-yl]propanoate.

What is the SMILES notation for methyl (2S)-2-[3-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]indol-1-yl]propanoate?

The canonical SMILES for methyl (2S)-2-[3-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]indol-1-yl]propanoate is COC(=O)[C@H](C)n1cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)c2ccccc21.

What is the InChIKey of methyl (2S)-2-[3-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]indol-1-yl]propanoate?

The InChIKey is BIOGXWNDZCEJFC-NYHPFTRHSA-N. The full InChI is InChI=1S/C31H30N4O5/c1-20-9-10-21(2)35(20)24-11-13-25(14-12-24)39-19-26-15-16-29(40-26)30(36)33-32-17-23-18-34(22(3)31(37)38-4)28-8-6-5-7-27(23)28/h5-18,22H,19H2,1-4H3,(H,33,36)/b32-17+/t22-/m0/s1.

What are the key properties of methyl (2S)-2-[3-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]indol-1-yl]propanoate?

methyl (2S)-2-[3-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]indol-1-yl]propanoate has a molecular weight of 538.60 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[3-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]indol-1-yl]propanoate is sourced from PubChem (CID 126404644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).