1-[(4-fluorophenyl)methyl]-6-methoxy-3-[(2-phenylethylamino)methyl]indole-2-carboxylic acid

C26H25FN2O3 — CID 53208619

IUPAC1-[(4-fluorophenyl)methyl]-6-methoxy-3-[(2-phenylethylamino)methyl]indole-2-carboxylic acid
SMILESCOc1ccc2c(CNCCc3ccccc3)c(C(=O)O)n(Cc3ccc(F)cc3)c2c1
InChIInChI=1S/C26H25FN2O3/c1-32-21-11-12-22-23(16-28-14-13-18-5-3-2-4-6-18)25(26(30)31)29(24(22)15-21)17-19-7-9-20(27)10-8-19/h2-12,15,28H,13-14,16-17H2,1H3,(H,30,31)
InChIKeyMRZOWFKWKNFQLC-UHFFFAOYSA-N
MW432.50 g/mol
LogP4.87
Rot. Bonds9

About 1-[(4-fluorophenyl)methyl]-6-methoxy-3-[(2-phenylethylamino)methyl]indole-2-carboxylic acid

1-[(4-fluorophenyl)methyl]-6-methoxy-3-[(2-phenylethylamino)methyl]indole-2-carboxylic acid (PubChem CID 53208619) has the molecular formula C26H25FN2O3 and a molecular weight of 432.50 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-6-methoxy-3-[(2-phenylethylamino)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-6-methoxy-3-[(2-phenylethylamino)methyl]indole-2-carboxylic acid
PubChem CID53208619
Molecular FormulaC26H25FN2O3
Molecular Weight432.50 g/mol
Exact Mass432.18
IUPAC Name1-[(4-fluorophenyl)methyl]-6-methoxy-3-[(2-phenylethylamino)methyl]indole-2-carboxylic acid
SMILESCOc1ccc2c(CNCCc3ccccc3)c(C(=O)O)n(Cc3ccc(F)cc3)c2c1
InChIInChI=1S/C26H25FN2O3/c1-32-21-11-12-22-23(16-28-14-13-18-5-3-2-4-6-18)25(26(30)31)29(24(22)15-21)17-19-7-9-20(27)10-8-19/h2-12,15,28H,13-14,16-17H2,1H3,(H,30,31)
InChIKeyMRZOWFKWKNFQLC-UHFFFAOYSA-N
XLogP4.87
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[(4-fluorophenyl)methyl]-6-methoxy-3-[(2-phenylethylamino)methyl]indole-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

Related Compounds

1-benzyl-6-methoxy-3-[[2-(4-methylsulfanylphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53208663
3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 53208564
3-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(4-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208626
3-[[2-(2-chlorophenyl)ethylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53209054
3-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(4-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208630
1-[(4-fluorophenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208325
3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]-6-methylindole-2-carboxylic acid
CID 53209181
1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(4-fluorophenyl)methylamino]methyl]-6-methoxyindole-2-carboxylic acid
CID 53208520
3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208461
3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 53208361
1-[(2-chloro-4-fluorophenyl)methyl]-3-[[2-(1H-indol-3-yl)ethylamino]methyl]-6-methoxyindole-2-carboxylic acid
CID 53209069
3-[(cyclopentylamino)methyl]-1-[(4-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208611

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-6-methoxy-3-[(2-phenylethylamino)methyl]indole-2-carboxylic acid?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-6-methoxy-3-[(2-phenylethylamino)methyl]indole-2-carboxylic acid (CID 53208619) is 1-[(4-fluorophenyl)methyl]-6-methoxy-3-[(2-phenylethylamino)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-6-methoxy-3-[(2-phenylethylamino)methyl]indole-2-carboxylic acid?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-6-methoxy-3-[(2-phenylethylamino)methyl]indole-2-carboxylic acid is COc1ccc2c(CNCCc3ccccc3)c(C(=O)O)n(Cc3ccc(F)cc3)c2c1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-6-methoxy-3-[(2-phenylethylamino)methyl]indole-2-carboxylic acid?
The InChIKey is MRZOWFKWKNFQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O3/c1-32-21-11-12-22-23(16-28-14-13-18-5-3-2-4-6-18)25(26(30)31)29(24(22)15-21)17-19-7-9-20(27)10-8-19/h2-12,15,28H,13-14,16-17H2,1H3,(H,30,31).
What are the key properties of 1-[(4-fluorophenyl)methyl]-6-methoxy-3-[(2-phenylethylamino)methyl]indole-2-carboxylic acid?
1-[(4-fluorophenyl)methyl]-6-methoxy-3-[(2-phenylethylamino)methyl]indole-2-carboxylic acid has a molecular weight of 432.50 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-6-methoxy-3-[(2-phenylethylamino)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 53208619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).