2-[3-[[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutanoyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid

C28H24IN3O7 — CID 91667928

About 2-[3-[[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutanoyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid

2-[3-[[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutanoyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid (PubChem CID 91667928) has the molecular formula C28H24IN3O7 and a molecular weight of 641.42 g/mol. Its IUPAC name is 2-[3-[[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutanoyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutanoyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid
• PubChem CID: 91667928
• Molecular Formula: C28H24IN3O7
• Molecular Weight: 641.42 g/mol
• Exact Mass: 641.07
• IUPAC Name: 2-[3-[[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutanoyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid
• SMILES: Cn1c(-c2cccc(NC(=O)CCC(=O)NCc3ccc4c(c3)OCO4)c2)c(I)c2cc(C(=O)O)c(O)cc21
• InChI: InChI=1S/C28H24IN3O7/c1-32-20-12-21(33)19(28(36)37)11-18(20)26(29)27(32)16-3-2-4-17(10-16)31-25(35)8-7-24(34)30-13-15-5-6-22-23(9-15)39-14-38-22/h2-6,9-12,33H,7-8,13-14H2,1H3,(H,30,34)(H,31,35)(H,36,37)
• InChIKey: RYALHYUYZACQOT-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 139.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.42
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutanoyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid?

The IUPAC name of 2-[3-[[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutanoyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid (CID 91667928) is 2-[3-[[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutanoyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid.

What is the SMILES notation for 2-[3-[[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutanoyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid?

The canonical SMILES for 2-[3-[[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutanoyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid is Cn1c(-c2cccc(NC(=O)CCC(=O)NCc3ccc4c(c3)OCO4)c2)c(I)c2cc(C(=O)O)c(O)cc21.

What is the InChIKey of 2-[3-[[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutanoyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid?

The InChIKey is RYALHYUYZACQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24IN3O7/c1-32-20-12-21(33)19(28(36)37)11-18(20)26(29)27(32)16-3-2-4-17(10-16)31-25(35)8-7-24(34)30-13-15-5-6-22-23(9-15)39-14-38-22/h2-6,9-12,33H,7-8,13-14H2,1H3,(H,30,34)(H,31,35)(H,36,37).

What are the key properties of 2-[3-[[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutanoyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid?

2-[3-[[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutanoyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid has a molecular weight of 641.42 g/mol, XLogP of 4.62, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutanoyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid is sourced from PubChem (CID 91667928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).