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

C25H18N2O5S — CID 135503028

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

4-hydroxy-5-[7-[(E)-3-hydroxyprop-1-enyl]-1H-indole-3-carbonyl]-3-(1H-indol-3-yl)thiophene-2-carboxylic acid (PubChem CID 135503028) has the molecular formula C25H18N2O5S and a molecular weight of 458.50 g/mol. Its IUPAC name is 4-hydroxy-5-[7-[(E)-3-hydroxyprop-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-hydroxyprop-1-enyl]-1H-indole-3-carbonyl]-3-(1H-indol-3-yl)thiophene-2-carboxylic acid
• PubChem CID: 135503028
• Molecular Formula: C25H18N2O5S
• Molecular Weight: 458.50 g/mol
• Exact Mass: 458.09
• IUPAC Name: 4-hydroxy-5-[7-[(E)-3-hydroxyprop-1-enyl]-1H-indole-3-carbonyl]-3-(1H-indol-3-yl)thiophene-2-carboxylic acid
• SMILES: O=C(O)c1sc(C(=O)c2c[nH]c3c(/C=C/CO)cccc23)c(O)c1-c1c[nH]c2ccccc12
• InChI: InChI=1S/C25H18N2O5S/c28-10-4-6-13-5-3-8-15-17(12-27-20(13)15)21(29)24-22(30)19(23(33-24)25(31)32)16-11-26-18-9-2-1-7-14(16)18/h1-9,11-12,26-28,30H,10H2,(H,31,32)/b6-4+
• InChIKey: YALZJEOIIVXICW-GQCTYLIASA-N
• XLogP: 5.02
• TPSA: 126.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.50
LogP ≤ 5	5.02
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-hydroxyprop-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-hydroxyprop-1-enyl]-1H-indole-3-carbonyl]-3-(1H-indol-3-yl)thiophene-2-carboxylic acid (CID 135503028) is 4-hydroxy-5-[7-[(E)-3-hydroxyprop-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-hydroxyprop-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-hydroxyprop-1-enyl]-1H-indole-3-carbonyl]-3-(1H-indol-3-yl)thiophene-2-carboxylic acid is O=C(O)c1sc(C(=O)c2c[nH]c3c(/C=C/CO)cccc23)c(O)c1-c1c[nH]c2ccccc12.

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

The InChIKey is YALZJEOIIVXICW-GQCTYLIASA-N. The full InChI is InChI=1S/C25H18N2O5S/c28-10-4-6-13-5-3-8-15-17(12-27-20(13)15)21(29)24-22(30)19(23(33-24)25(31)32)16-11-26-18-9-2-1-7-14(16)18/h1-9,11-12,26-28,30H,10H2,(H,31,32)/b6-4+.

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

4-hydroxy-5-[7-[(E)-3-hydroxyprop-1-enyl]-1H-indole-3-carbonyl]-3-(1H-indol-3-yl)thiophene-2-carboxylic acid has a molecular weight of 458.50 g/mol, XLogP of 5.02, 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-hydroxyprop-1-enyl]-1H-indole-3-carbonyl]-3-(1H-indol-3-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 135503028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).