methyl 3-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2-phenyl-2H-pyrrol-4-yl]phenyl]propanoate;hydrochloride

C28H28ClN3O4 — CID 18990895

About methyl 3-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2-phenyl-2H-pyrrol-4-yl]phenyl]propanoate;hydrochloride

methyl 3-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2-phenyl-2H-pyrrol-4-yl]phenyl]propanoate;hydrochloride (PubChem CID 18990895) has the molecular formula C28H28ClN3O4 and a molecular weight of 506.00 g/mol. Its IUPAC name is methyl 3-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2-phenyl-2H-pyrrol-4-yl]phenyl]propanoate;hydrochloride.

Molecular Properties

• Compound Name: methyl 3-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2-phenyl-2H-pyrrol-4-yl]phenyl]propanoate;hydrochloride
• PubChem CID: 18990895
• Molecular Formula: C28H28ClN3O4
• Molecular Weight: 506.00 g/mol
• Exact Mass: 505.18
• IUPAC Name: methyl 3-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2-phenyl-2H-pyrrol-4-yl]phenyl]propanoate;hydrochloride
• SMILES: Cl.[H]/N=C(\N)c1ccc(N2C(=O)C(c3ccc(CCC(=O)OC)cc3)=C(OC)C2c2ccccc2)cc1
• InChI: InChI=1S/C28H27N3O4.ClH/c1-34-23(32)17-10-18-8-11-19(12-9-18)24-26(35-2)25(20-6-4-3-5-7-20)31(28(24)33)22-15-13-21(14-16-22)27(29)30;/h3-9,11-16,25H,10,17H2,1-2H3,(H3,29,30);1H
• InChIKey: RIUQDONQBZAKHM-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 105.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.00
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2-phenyl-2H-pyrrol-4-yl]phenyl]propanoate;hydrochloride?

The IUPAC name of methyl 3-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2-phenyl-2H-pyrrol-4-yl]phenyl]propanoate;hydrochloride (CID 18990895) is methyl 3-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2-phenyl-2H-pyrrol-4-yl]phenyl]propanoate;hydrochloride.

What is the SMILES notation for methyl 3-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2-phenyl-2H-pyrrol-4-yl]phenyl]propanoate;hydrochloride?

The canonical SMILES for methyl 3-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2-phenyl-2H-pyrrol-4-yl]phenyl]propanoate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(N2C(=O)C(c3ccc(CCC(=O)OC)cc3)=C(OC)C2c2ccccc2)cc1.

What is the InChIKey of methyl 3-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2-phenyl-2H-pyrrol-4-yl]phenyl]propanoate;hydrochloride?

The InChIKey is RIUQDONQBZAKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4.ClH/c1-34-23(32)17-10-18-8-11-19(12-9-18)24-26(35-2)25(20-6-4-3-5-7-20)31(28(24)33)22-15-13-21(14-16-22)27(29)30;/h3-9,11-16,25H,10,17H2,1-2H3,(H3,29,30);1H.

What are the key properties of methyl 3-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2-phenyl-2H-pyrrol-4-yl]phenyl]propanoate;hydrochloride?

methyl 3-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2-phenyl-2H-pyrrol-4-yl]phenyl]propanoate;hydrochloride has a molecular weight of 506.00 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2-phenyl-2H-pyrrol-4-yl]phenyl]propanoate;hydrochloride is sourced from PubChem (CID 18990895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).