4-hydroxy-5-[7-[(E)-3-hydroxybut-1-enyl]-1H-indole-3-carbonyl]-3-phenylthiophene-2-carboxylic acid

C24H19NO5S — CID 135425232

IUPAC4-hydroxy-5-[7-[(E)-3-hydroxybut-1-enyl]-1H-indole-3-carbonyl]-3-phenylthiophene-2-carboxylic acid
SMILESCC(O)/C=C/c1cccc2c(C(=O)c3sc(C(=O)O)c(-c4ccccc4)c3O)c[nH]c12
InChIInChI=1S/C24H19NO5S/c1-13(26)10-11-15-8-5-9-16-17(12-25-19(15)16)20(27)23-21(28)18(22(31-23)24(29)30)14-6-3-2-4-7-14/h2-13,25-26,28H,1H3,(H,29,30)/b11-10+
InChIKeyRLHIBDSZXZVNFG-ZHACJKMWSA-N
MW433.49 g/mol
LogP4.93
Rot. Bonds6

About 4-hydroxy-5-[7-[(E)-3-hydroxybut-1-enyl]-1H-indole-3-carbonyl]-3-phenylthiophene-2-carboxylic acid

4-hydroxy-5-[7-[(E)-3-hydroxybut-1-enyl]-1H-indole-3-carbonyl]-3-phenylthiophene-2-carboxylic acid (PubChem CID 135425232) has the molecular formula C24H19NO5S and a molecular weight of 433.49 g/mol. Its IUPAC name is 4-hydroxy-5-[7-[(E)-3-hydroxybut-1-enyl]-1H-indole-3-carbonyl]-3-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-5-[7-[(E)-3-hydroxybut-1-enyl]-1H-indole-3-carbonyl]-3-phenylthiophene-2-carboxylic acid
PubChem CID135425232
Molecular FormulaC24H19NO5S
Molecular Weight433.49 g/mol
Exact Mass433.10
IUPAC Name4-hydroxy-5-[7-[(E)-3-hydroxybut-1-enyl]-1H-indole-3-carbonyl]-3-phenylthiophene-2-carboxylic acid
SMILESCC(O)/C=C/c1cccc2c(C(=O)c3sc(C(=O)O)c(-c4ccccc4)c3O)c[nH]c12
InChIInChI=1S/C24H19NO5S/c1-13(26)10-11-15-8-5-9-16-17(12-25-19(15)16)20(27)23-21(28)18(22(31-23)24(29)30)14-6-3-2-4-7-14/h2-13,25-26,28H,1H3,(H,29,30)/b11-10+
InChIKeyRLHIBDSZXZVNFG-ZHACJKMWSA-N
XLogP4.93
TPSA110.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-hydroxy-5-[7-[(E)-3-hydroxybut-1-enyl]-1H-indole-3-carbonyl]-3-phenylthiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[7-[(E)-3-hydroxybut-1-enyl]-1H-indole-3-carbonyl]-3-phenylthiophene-2-carboxylic acid?
The IUPAC name of 4-hydroxy-5-[7-[(E)-3-hydroxybut-1-enyl]-1H-indole-3-carbonyl]-3-phenylthiophene-2-carboxylic acid (CID 135425232) is 4-hydroxy-5-[7-[(E)-3-hydroxybut-1-enyl]-1H-indole-3-carbonyl]-3-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-hydroxy-5-[7-[(E)-3-hydroxybut-1-enyl]-1H-indole-3-carbonyl]-3-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 4-hydroxy-5-[7-[(E)-3-hydroxybut-1-enyl]-1H-indole-3-carbonyl]-3-phenylthiophene-2-carboxylic acid is CC(O)/C=C/c1cccc2c(C(=O)c3sc(C(=O)O)c(-c4ccccc4)c3O)c[nH]c12.
What is the InChIKey of 4-hydroxy-5-[7-[(E)-3-hydroxybut-1-enyl]-1H-indole-3-carbonyl]-3-phenylthiophene-2-carboxylic acid?
The InChIKey is RLHIBDSZXZVNFG-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H19NO5S/c1-13(26)10-11-15-8-5-9-16-17(12-25-19(15)16)20(27)23-21(28)18(22(31-23)24(29)30)14-6-3-2-4-7-14/h2-13,25-26,28H,1H3,(H,29,30)/b11-10+.
What are the key properties of 4-hydroxy-5-[7-[(E)-3-hydroxybut-1-enyl]-1H-indole-3-carbonyl]-3-phenylthiophene-2-carboxylic acid?
4-hydroxy-5-[7-[(E)-3-hydroxybut-1-enyl]-1H-indole-3-carbonyl]-3-phenylthiophene-2-carboxylic acid has a molecular weight of 433.49 g/mol, XLogP of 4.93, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[7-[(E)-3-hydroxybut-1-enyl]-1H-indole-3-carbonyl]-3-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 135425232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).