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

C26H24ClFN2O3 — CID 53208511

IUPAC1-[(2-chloro-4-fluorophenyl)methyl]-6-methoxy-3-[[(4-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
SMILESCOc1ccc2c(CNCc3ccc(C)cc3)c(C(=O)O)n(Cc3ccc(F)cc3Cl)c2c1
InChIInChI=1S/C26H24ClFN2O3/c1-16-3-5-17(6-4-16)13-29-14-22-21-10-9-20(33-2)12-24(21)30(25(22)26(31)32)15-18-7-8-19(28)11-23(18)27/h3-12,29H,13-15H2,1-2H3,(H,31,32)
InChIKeyDQDQMAWDPXSJAJ-UHFFFAOYSA-N
MW466.94 g/mol
LogP5.79
Rot. Bonds8

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

1-[(2-chloro-4-fluorophenyl)methyl]-6-methoxy-3-[[(4-methylphenyl)methylamino]methyl]indole-2-carboxylic acid (PubChem CID 53208511) has the molecular formula C26H24ClFN2O3 and a molecular weight of 466.94 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methyl]-6-methoxy-3-[[(4-methylphenyl)methylamino]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methyl]-6-methoxy-3-[[(4-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
PubChem CID53208511
Molecular FormulaC26H24ClFN2O3
Molecular Weight466.94 g/mol
Exact Mass466.15
IUPAC Name1-[(2-chloro-4-fluorophenyl)methyl]-6-methoxy-3-[[(4-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
SMILESCOc1ccc2c(CNCc3ccc(C)cc3)c(C(=O)O)n(Cc3ccc(F)cc3Cl)c2c1
InChIInChI=1S/C26H24ClFN2O3/c1-16-3-5-17(6-4-16)13-29-14-22-21-10-9-20(33-2)12-24(21)30(25(22)26(31)32)15-18-7-8-19(28)11-23(18)27/h3-12,29H,13-15H2,1-2H3,(H,31,32)
InChIKeyDQDQMAWDPXSJAJ-UHFFFAOYSA-N
XLogP5.79
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.94
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(2-chloro-4-fluorophenyl)methyl]-6-methoxy-3-[[(4-methylphenyl)methylamino]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-[(2-chloro-4-fluorophenyl)methyl]-3-[[(4-fluorophenyl)methylamino]methyl]-6-methoxyindole-2-carboxylic acid
CID 53208520
1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(2-methoxyphenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid
CID 53209243
3-[[(2,5-dimethoxyphenyl)methylamino]methyl]-6-methoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208595
1-[(2-chloro-4-fluorophenyl)methyl]-3-[[2-(1H-indol-3-yl)ethylamino]methyl]-6-methoxyindole-2-carboxylic acid
CID 53209069
1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(3-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208960
1-[(4-fluorophenyl)methyl]-6-methoxy-3-[(2-phenylethylamino)methyl]indole-2-carboxylic acid
CID 53208619
1-[(4-ethenylphenyl)methyl]-6-methoxy-3-[[(4-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208533
3-[(furan-2-ylmethylamino)methyl]-6-methoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208575
3-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(4-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208630
3-[[(3-chlorophenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208465
3-[[2-(2-chlorophenyl)ethylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53209054
3-[[(3-chlorophenyl)methylamino]methyl]-6-methoxy-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208431

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-6-methoxy-3-[[(4-methylphenyl)methylamino]methyl]indole-2-carboxylic acid?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-6-methoxy-3-[[(4-methylphenyl)methylamino]methyl]indole-2-carboxylic acid (CID 53208511) is 1-[(2-chloro-4-fluorophenyl)methyl]-6-methoxy-3-[[(4-methylphenyl)methylamino]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methyl]-6-methoxy-3-[[(4-methylphenyl)methylamino]methyl]indole-2-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methyl]-6-methoxy-3-[[(4-methylphenyl)methylamino]methyl]indole-2-carboxylic acid is COc1ccc2c(CNCc3ccc(C)cc3)c(C(=O)O)n(Cc3ccc(F)cc3Cl)c2c1.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methyl]-6-methoxy-3-[[(4-methylphenyl)methylamino]methyl]indole-2-carboxylic acid?
The InChIKey is DQDQMAWDPXSJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN2O3/c1-16-3-5-17(6-4-16)13-29-14-22-21-10-9-20(33-2)12-24(21)30(25(22)26(31)32)15-18-7-8-19(28)11-23(18)27/h3-12,29H,13-15H2,1-2H3,(H,31,32).
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methyl]-6-methoxy-3-[[(4-methylphenyl)methylamino]methyl]indole-2-carboxylic acid?
1-[(2-chloro-4-fluorophenyl)methyl]-6-methoxy-3-[[(4-methylphenyl)methylamino]methyl]indole-2-carboxylic acid has a molecular weight of 466.94 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-fluorophenyl)methyl]-6-methoxy-3-[[(4-methylphenyl)methylamino]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 53208511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).