6-hydroxy-2-[3-[[2-[2-[5-(hydroxymethyl)furan-2-yl]anilino]-2-oxoacetyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid

C29H22IN3O7 — CID 118709488

About 6-hydroxy-2-[3-[[2-[2-[5-(hydroxymethyl)furan-2-yl]anilino]-2-oxoacetyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid

6-hydroxy-2-[3-[[2-[2-[5-(hydroxymethyl)furan-2-yl]anilino]-2-oxoacetyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid (PubChem CID 118709488) has the molecular formula C29H22IN3O7 and a molecular weight of 651.41 g/mol. Its IUPAC name is 6-hydroxy-2-[3-[[2-[2-[5-(hydroxymethyl)furan-2-yl]anilino]-2-oxoacetyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid.

Molecular Properties

• Compound Name: 6-hydroxy-2-[3-[[2-[2-[5-(hydroxymethyl)furan-2-yl]anilino]-2-oxoacetyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid
• PubChem CID: 118709488
• Molecular Formula: C29H22IN3O7
• Molecular Weight: 651.41 g/mol
• Exact Mass: 651.05
• IUPAC Name: 6-hydroxy-2-[3-[[2-[2-[5-(hydroxymethyl)furan-2-yl]anilino]-2-oxoacetyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid
• SMILES: Cn1c(-c2cccc(NC(=O)C(=O)Nc3ccccc3-c3ccc(CO)o3)c2)c(I)c2cc(C(=O)O)c(O)cc21
• InChI: InChI=1S/C29H22IN3O7/c1-33-22-13-23(35)20(29(38)39)12-19(22)25(30)26(33)15-5-4-6-16(11-15)31-27(36)28(37)32-21-8-3-2-7-18(21)24-10-9-17(14-34)40-24/h2-13,34-35H,14H2,1H3,(H,31,36)(H,32,37)(H,38,39)
• InChIKey: ZIIMUYFKCXJFPR-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 154.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.41
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-[3-[[2-[2-[5-(hydroxymethyl)furan-2-yl]anilino]-2-oxoacetyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid?

The IUPAC name of 6-hydroxy-2-[3-[[2-[2-[5-(hydroxymethyl)furan-2-yl]anilino]-2-oxoacetyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid (CID 118709488) is 6-hydroxy-2-[3-[[2-[2-[5-(hydroxymethyl)furan-2-yl]anilino]-2-oxoacetyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid.

What is the SMILES notation for 6-hydroxy-2-[3-[[2-[2-[5-(hydroxymethyl)furan-2-yl]anilino]-2-oxoacetyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid?

The canonical SMILES for 6-hydroxy-2-[3-[[2-[2-[5-(hydroxymethyl)furan-2-yl]anilino]-2-oxoacetyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid is Cn1c(-c2cccc(NC(=O)C(=O)Nc3ccccc3-c3ccc(CO)o3)c2)c(I)c2cc(C(=O)O)c(O)cc21.

What is the InChIKey of 6-hydroxy-2-[3-[[2-[2-[5-(hydroxymethyl)furan-2-yl]anilino]-2-oxoacetyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid?

The InChIKey is ZIIMUYFKCXJFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22IN3O7/c1-33-22-13-23(35)20(29(38)39)12-19(22)25(30)26(33)15-5-4-6-16(11-15)31-27(36)28(37)32-21-8-3-2-7-18(21)24-10-9-17(14-34)40-24/h2-13,34-35H,14H2,1H3,(H,31,36)(H,32,37)(H,38,39).

What are the key properties of 6-hydroxy-2-[3-[[2-[2-[5-(hydroxymethyl)furan-2-yl]anilino]-2-oxoacetyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid?

6-hydroxy-2-[3-[[2-[2-[5-(hydroxymethyl)furan-2-yl]anilino]-2-oxoacetyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid has a molecular weight of 651.41 g/mol, XLogP of 5.18, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-2-[3-[[2-[2-[5-(hydroxymethyl)furan-2-yl]anilino]-2-oxoacetyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid is sourced from PubChem (CID 118709488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).