3-[4-ethoxycarbonyl-2-[(Z)-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid

C27H26N2O6 — CID 59044220

About 3-[4-ethoxycarbonyl-2-[(Z)-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid

3-[4-ethoxycarbonyl-2-[(Z)-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid (PubChem CID 59044220) has the molecular formula C27H26N2O6 and a molecular weight of 474.51 g/mol. Its IUPAC name is 3-[4-ethoxycarbonyl-2-[(Z)-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-ethoxycarbonyl-2-[(Z)-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid
• PubChem CID: 59044220
• Molecular Formula: C27H26N2O6
• Molecular Weight: 474.51 g/mol
• Exact Mass: 474.18
• IUPAC Name: 3-[4-ethoxycarbonyl-2-[(Z)-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid
• SMILES: CCOC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(-c4ccccc4OC)ccc32)c1CCC(=O)O
• InChI: InChI=1S/C27H26N2O6/c1-4-35-27(33)25-15(2)28-22(19(25)11-12-24(30)31)14-20-18-10-9-16(13-21(18)29-26(20)32)17-7-5-6-8-23(17)34-3/h5-10,13-14,28H,4,11-12H2,1-3H3,(H,29,32)(H,30,31)/b20-14-
• InChIKey: HFGKZQLIDUHTCC-ZHZULCJRSA-N
• XLogP: 4.69
• TPSA: 117.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.51
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-ethoxycarbonyl-2-[(Z)-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid?

The IUPAC name of 3-[4-ethoxycarbonyl-2-[(Z)-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid (CID 59044220) is 3-[4-ethoxycarbonyl-2-[(Z)-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid.

What is the SMILES notation for 3-[4-ethoxycarbonyl-2-[(Z)-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid?

The canonical SMILES for 3-[4-ethoxycarbonyl-2-[(Z)-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid is CCOC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(-c4ccccc4OC)ccc32)c1CCC(=O)O.

What is the InChIKey of 3-[4-ethoxycarbonyl-2-[(Z)-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid?

The InChIKey is HFGKZQLIDUHTCC-ZHZULCJRSA-N. The full InChI is InChI=1S/C27H26N2O6/c1-4-35-27(33)25-15(2)28-22(19(25)11-12-24(30)31)14-20-18-10-9-16(13-21(18)29-26(20)32)17-7-5-6-8-23(17)34-3/h5-10,13-14,28H,4,11-12H2,1-3H3,(H,29,32)(H,30,31)/b20-14-.

What are the key properties of 3-[4-ethoxycarbonyl-2-[(Z)-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid?

3-[4-ethoxycarbonyl-2-[(Z)-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 474.51 g/mol, XLogP of 4.69, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-ethoxycarbonyl-2-[(Z)-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 59044220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).