3-[2-[[5-[(4-methoxybenzoyl)amino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid

C28H25N3O6 — CID 68789647

About 3-[2-[[5-[(4-methoxybenzoyl)amino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid

3-[2-[[5-[(4-methoxybenzoyl)amino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid (PubChem CID 68789647) has the molecular formula C28H25N3O6 and a molecular weight of 499.52 g/mol. Its IUPAC name is 3-[2-[[5-[(4-methoxybenzoyl)amino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[5-[(4-methoxybenzoyl)amino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
• PubChem CID: 68789647
• Molecular Formula: C28H25N3O6
• Molecular Weight: 499.52 g/mol
• Exact Mass: 499.17
• IUPAC Name: 3-[2-[[5-[(4-methoxybenzoyl)amino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
• SMILES: COc1ccc(C(=O)Nc2ccc3c(c2)C(=Cc2[nH]c4c(c2CCC(=O)O)C(=O)CCC4)C(=O)N3)cc1
• InChI: InChI=1S/C28H25N3O6/c1-37-17-8-5-15(6-9-17)27(35)29-16-7-11-21-19(13-16)20(28(36)31-21)14-23-18(10-12-25(33)34)26-22(30-23)3-2-4-24(26)32/h5-9,11,13-14,30H,2-4,10,12H2,1H3,(H,29,35)(H,31,36)(H,33,34)
• InChIKey: YGIMNOBSSPADSE-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 137.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.52
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	4
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-[2-[[5-[(4-methoxybenzoyl)amino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid?

The IUPAC name of 3-[2-[[5-[(4-methoxybenzoyl)amino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid (CID 68789647) is 3-[2-[[5-[(4-methoxybenzoyl)amino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid.

What is the SMILES notation for 3-[2-[[5-[(4-methoxybenzoyl)amino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid?

The canonical SMILES for 3-[2-[[5-[(4-methoxybenzoyl)amino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid is COc1ccc(C(=O)Nc2ccc3c(c2)C(=Cc2[nH]c4c(c2CCC(=O)O)C(=O)CCC4)C(=O)N3)cc1.

What is the InChIKey of 3-[2-[[5-[(4-methoxybenzoyl)amino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid?

The InChIKey is YGIMNOBSSPADSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O6/c1-37-17-8-5-15(6-9-17)27(35)29-16-7-11-21-19(13-16)20(28(36)31-21)14-23-18(10-12-25(33)34)26-22(30-23)3-2-4-24(26)32/h5-9,11,13-14,30H,2-4,10,12H2,1H3,(H,29,35)(H,31,36)(H,33,34).

What are the key properties of 3-[2-[[5-[(4-methoxybenzoyl)amino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid?

3-[2-[[5-[(4-methoxybenzoyl)amino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid has a molecular weight of 499.52 g/mol, XLogP of 4.30, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[5-[(4-methoxybenzoyl)amino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid is sourced from PubChem (CID 68789647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).