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

C29H26N4O5 — CID 126408968

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

2-[3-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]indol-1-yl]acetic acid (PubChem CID 126408968) has the molecular formula C29H26N4O5 and a molecular weight of 510.55 g/mol. Its IUPAC name is 2-[3-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]indol-1-yl]acetic acid
• PubChem CID: 126408968
• Molecular Formula: C29H26N4O5
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.19
• IUPAC Name: 2-[3-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]indol-1-yl]acetic acid
• SMILES: Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cn(CC(=O)O)c4ccccc34)o2)cc1
• InChI: InChI=1S/C29H26N4O5/c1-19-7-8-20(2)33(19)22-9-11-23(12-10-22)37-18-24-13-14-27(38-24)29(36)31-30-15-21-16-32(17-28(34)35)26-6-4-3-5-25(21)26/h3-16H,17-18H2,1-2H3,(H,31,36)(H,34,35)/b30-15+
• InChIKey: QCHQDZUVTIHASS-FJEPWZHXSA-N
• XLogP: 5.07
• TPSA: 110.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 2-[3-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]indol-1-yl]acetic acid (CID 126408968) is 2-[3-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]indol-1-yl]acetic acid.

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

The canonical SMILES for 2-[3-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]indol-1-yl]acetic acid is Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cn(CC(=O)O)c4ccccc34)o2)cc1.

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

The InChIKey is QCHQDZUVTIHASS-FJEPWZHXSA-N. The full InChI is InChI=1S/C29H26N4O5/c1-19-7-8-20(2)33(19)22-9-11-23(12-10-22)37-18-24-13-14-27(38-24)29(36)31-30-15-21-16-32(17-28(34)35)26-6-4-3-5-25(21)26/h3-16H,17-18H2,1-2H3,(H,31,36)(H,34,35)/b30-15+.

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

2-[3-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]indol-1-yl]acetic acid has a molecular weight of 510.55 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 126408968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).