1-benzyl-4-butoxy-6-fluoroindole-2-carboxylic acid

C20H20FNO3 — CID 70880113

IUPAC1-benzyl-4-butoxy-6-fluoroindole-2-carboxylic acid
SMILESCCCCOc1cc(F)cc2c1cc(C(=O)O)n2Cc1ccccc1
InChIInChI=1S/C20H20FNO3/c1-2-3-9-25-19-11-15(21)10-17-16(19)12-18(20(23)24)22(17)13-14-7-5-4-6-8-14/h4-8,10-12H,2-3,9,13H2,1H3,(H,23,24)
InChIKeyFZOHMKVZRBPTDM-UHFFFAOYSA-N
MW341.38 g/mol
LogP4.71
Rot. Bonds7

About 1-benzyl-4-butoxy-6-fluoroindole-2-carboxylic acid

1-benzyl-4-butoxy-6-fluoroindole-2-carboxylic acid (PubChem CID 70880113) has the molecular formula C20H20FNO3 and a molecular weight of 341.38 g/mol. Its IUPAC name is 1-benzyl-4-butoxy-6-fluoroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-butoxy-6-fluoroindole-2-carboxylic acid
PubChem CID70880113
Molecular FormulaC20H20FNO3
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Name1-benzyl-4-butoxy-6-fluoroindole-2-carboxylic acid
SMILESCCCCOc1cc(F)cc2c1cc(C(=O)O)n2Cc1ccccc1
InChIInChI=1S/C20H20FNO3/c1-2-3-9-25-19-11-15(21)10-17-16(19)12-18(20(23)24)22(17)13-14-7-5-4-6-8-14/h4-8,10-12H,2-3,9,13H2,1H3,(H,23,24)
InChIKeyFZOHMKVZRBPTDM-UHFFFAOYSA-N
XLogP4.71
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-benzyl-4-butoxy-6-fluoroindole-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 1-benzyl-4-butoxy-6-fluoroindole-2-carboxylic acid?
The IUPAC name of 1-benzyl-4-butoxy-6-fluoroindole-2-carboxylic acid (CID 70880113) is 1-benzyl-4-butoxy-6-fluoroindole-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-butoxy-6-fluoroindole-2-carboxylic acid?
The canonical SMILES for 1-benzyl-4-butoxy-6-fluoroindole-2-carboxylic acid is CCCCOc1cc(F)cc2c1cc(C(=O)O)n2Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-butoxy-6-fluoroindole-2-carboxylic acid?
The InChIKey is FZOHMKVZRBPTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO3/c1-2-3-9-25-19-11-15(21)10-17-16(19)12-18(20(23)24)22(17)13-14-7-5-4-6-8-14/h4-8,10-12H,2-3,9,13H2,1H3,(H,23,24).
What are the key properties of 1-benzyl-4-butoxy-6-fluoroindole-2-carboxylic acid?
1-benzyl-4-butoxy-6-fluoroindole-2-carboxylic acid has a molecular weight of 341.38 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-butoxy-6-fluoroindole-2-carboxylic acid is sourced from PubChem (CID 70880113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).