4-hydroxy-5-[7-[(E)-3-hydroxy-2-methylprop-1-enyl]-1H-indole-3-carbonyl]-3-(1H-indol-3-yl)thiophene-2-carboxylic acid

C₂₆H₂₀N₂O₅S — CID 135513038

About 4-hydroxy-5-[7-[(E)-3-hydroxy-2-methylprop-1-enyl]-1H-indole-3-carbonyl]-3-(1H-indol-3-yl)thiophene-2-carboxylic acid

4-hydroxy-5-[7-[(E)-3-hydroxy-2-methylprop-1-enyl]-1H-indole-3-carbonyl]-3-(1H-indol-3-yl)thiophene-2-carboxylic acid (PubChem CID 135513038) has the molecular formula C₂₆H₂₀N₂O₅S and a molecular weight of 472.52 g/mol. Its IUPAC name is 4-hydroxy-5-[7-[(E)-3-hydroxy-2-methylprop-1-enyl]-1H-indole-3-carbonyl]-3-(1H-indol-3-yl)thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-hydroxy-5-[7-[(E)-3-hydroxy-2-methylprop-1-enyl]-1H-indole-3-carbonyl]-3-(1H-indol-3-yl)thiophene-2-carboxylic acid
• PubChem CID: 135513038
• Molecular Formula: C₂₆H₂₀N₂O₅S
• Molecular Weight: 472.52 g/mol
• Exact Mass: 472.11
• IUPAC Name: 4-hydroxy-5-[7-[(E)-3-hydroxy-2-methylprop-1-enyl]-1H-indole-3-carbonyl]-3-(1H-indol-3-yl)thiophene-2-carboxylic acid
• SMILES: C/C(=C\c1cccc2c(C(=O)c3sc(C(=O)O)c(-c4c[nH]c5ccccc45)c3O)c[nH]c12)CO
• InChI: InChI=1S/C26H20N2O5S/c1-13(12-29)9-14-5-4-7-16-18(11-28-21(14)16)22(30)25-23(31)20(24(34-25)26(32)33)17-10-27-19-8-3-2-6-15(17)19/h2-11,27-29,31H,12H2,1H3,(H,32,33)/b13-9+
• InChIKey: KOUXUFQFPNBDAD-UKTHLTGXSA-N
• XLogP: 5.41
• TPSA: 126.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.52
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[7-[(E)-3-hydroxy-2-methylprop-1-enyl]-1H-indole-3-carbonyl]-3-(1H-indol-3-yl)thiophene-2-carboxylic acid?

The IUPAC name of 4-hydroxy-5-[7-[(E)-3-hydroxy-2-methylprop-1-enyl]-1H-indole-3-carbonyl]-3-(1H-indol-3-yl)thiophene-2-carboxylic acid (CID 135513038) is 4-hydroxy-5-[7-[(E)-3-hydroxy-2-methylprop-1-enyl]-1H-indole-3-carbonyl]-3-(1H-indol-3-yl)thiophene-2-carboxylic acid.

What is the SMILES notation for 4-hydroxy-5-[7-[(E)-3-hydroxy-2-methylprop-1-enyl]-1H-indole-3-carbonyl]-3-(1H-indol-3-yl)thiophene-2-carboxylic acid?

The canonical SMILES for 4-hydroxy-5-[7-[(E)-3-hydroxy-2-methylprop-1-enyl]-1H-indole-3-carbonyl]-3-(1H-indol-3-yl)thiophene-2-carboxylic acid is C/C(=C\c1cccc2c(C(=O)c3sc(C(=O)O)c(-c4c[nH]c5ccccc45)c3O)c[nH]c12)CO.

What is the InChIKey of 4-hydroxy-5-[7-[(E)-3-hydroxy-2-methylprop-1-enyl]-1H-indole-3-carbonyl]-3-(1H-indol-3-yl)thiophene-2-carboxylic acid?

The InChIKey is KOUXUFQFPNBDAD-UKTHLTGXSA-N. The full InChI is InChI=1S/C26H20N2O5S/c1-13(12-29)9-14-5-4-7-16-18(11-28-21(14)16)22(30)25-23(31)20(24(34-25)26(32)33)17-10-27-19-8-3-2-6-15(17)19/h2-11,27-29,31H,12H2,1H3,(H,32,33)/b13-9+.

What are the key properties of 4-hydroxy-5-[7-[(E)-3-hydroxy-2-methylprop-1-enyl]-1H-indole-3-carbonyl]-3-(1H-indol-3-yl)thiophene-2-carboxylic acid?

4-hydroxy-5-[7-[(E)-3-hydroxy-2-methylprop-1-enyl]-1H-indole-3-carbonyl]-3-(1H-indol-3-yl)thiophene-2-carboxylic acid has a molecular weight of 472.52 g/mol, XLogP of 5.41, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-5-[7-[(E)-3-hydroxy-2-methylprop-1-enyl]-1H-indole-3-carbonyl]-3-(1H-indol-3-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 135513038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135513038 — identifiers, structure, computed properties (public domain)

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