4-[2-(4-fluorophenyl)ethynyl]-4-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylic acid

C17H18FNO3 — CID 141179942

IUPAC4-[2-(4-fluorophenyl)ethynyl]-4-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylic acid
SMILESO=C(O)N1CCC2C1CCCC2(O)C#Cc1ccc(F)cc1
InChIInChI=1S/C17H18FNO3/c18-13-5-3-12(4-6-13)7-10-17(22)9-1-2-15-14(17)8-11-19(15)16(20)21/h3-6,14-15,22H,1-2,8-9,11H2,(H,20,21)
InChIKeyZBABMFJNUFUBNY-UHFFFAOYSA-N
MW303.33 g/mol
LogP2.46
Rot. Bonds

About 4-[2-(4-fluorophenyl)ethynyl]-4-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylic acid

4-[2-(4-fluorophenyl)ethynyl]-4-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylic acid (PubChem CID 141179942) has the molecular formula C17H18FNO3 and a molecular weight of 303.33 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)ethynyl]-4-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)ethynyl]-4-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylic acid
PubChem CID141179942
Molecular FormulaC17H18FNO3
Molecular Weight303.33 g/mol
Exact Mass303.13
IUPAC Name4-[2-(4-fluorophenyl)ethynyl]-4-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylic acid
SMILESO=C(O)N1CCC2C1CCCC2(O)C#Cc1ccc(F)cc1
InChIInChI=1S/C17H18FNO3/c18-13-5-3-12(4-6-13)7-10-17(22)9-1-2-15-14(17)8-11-19(15)16(20)21/h3-6,14-15,22H,1-2,8-9,11H2,(H,20,21)
InChIKeyZBABMFJNUFUBNY-UHFFFAOYSA-N
XLogP2.46
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[2-(4-fluorophenyl)ethynyl]-4-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-indole-1-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-[2-(4-fluorophenyl)ethynyl]-4-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylic acid?
The IUPAC name of 4-[2-(4-fluorophenyl)ethynyl]-4-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylic acid (CID 141179942) is 4-[2-(4-fluorophenyl)ethynyl]-4-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylic acid.
What is the SMILES notation for 4-[2-(4-fluorophenyl)ethynyl]-4-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylic acid?
The canonical SMILES for 4-[2-(4-fluorophenyl)ethynyl]-4-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylic acid is O=C(O)N1CCC2C1CCCC2(O)C#Cc1ccc(F)cc1.
What is the InChIKey of 4-[2-(4-fluorophenyl)ethynyl]-4-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylic acid?
The InChIKey is ZBABMFJNUFUBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO3/c18-13-5-3-12(4-6-13)7-10-17(22)9-1-2-15-14(17)8-11-19(15)16(20)21/h3-6,14-15,22H,1-2,8-9,11H2,(H,20,21).
What are the key properties of 4-[2-(4-fluorophenyl)ethynyl]-4-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylic acid?
4-[2-(4-fluorophenyl)ethynyl]-4-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylic acid has a molecular weight of 303.33 g/mol, XLogP of 2.46, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)ethynyl]-4-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylic acid is sourced from PubChem (CID 141179942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).