1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(2-methoxyphenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid

C26H24ClFN2O3 — CID 53209243

IUPAC1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(2-methoxyphenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid
SMILESCOc1ccccc1CNCc1c(C(=O)O)n(Cc2ccc(F)cc2Cl)c2cc(C)ccc12
InChIInChI=1S/C26H24ClFN2O3/c1-16-7-10-20-21(14-29-13-17-5-3-4-6-24(17)33-2)25(26(31)32)30(23(20)11-16)15-18-8-9-19(28)12-22(18)27/h3-12,29H,13-15H2,1-2H3,(H,31,32)
InChIKeyDFKOGIVHLOQOGG-UHFFFAOYSA-N
MW466.94 g/mol
LogP5.79
Rot. Bonds8

About 1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(2-methoxyphenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid

1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(2-methoxyphenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid (PubChem CID 53209243) has the molecular formula C26H24ClFN2O3 and a molecular weight of 466.94 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(2-methoxyphenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(2-methoxyphenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid
PubChem CID53209243
Molecular FormulaC26H24ClFN2O3
Molecular Weight466.94 g/mol
Exact Mass466.15
IUPAC Name1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(2-methoxyphenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid
SMILESCOc1ccccc1CNCc1c(C(=O)O)n(Cc2ccc(F)cc2Cl)c2cc(C)ccc12
InChIInChI=1S/C26H24ClFN2O3/c1-16-7-10-20-21(14-29-13-17-5-3-4-6-24(17)33-2)25(26(31)32)30(23(20)11-16)15-18-8-9-19(28)12-22(18)27/h3-12,29H,13-15H2,1-2H3,(H,31,32)
InChIKeyDFKOGIVHLOQOGG-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'}

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Related Compounds

1-[(2-chloro-4-fluorophenyl)methyl]-6-methoxy-3-[[(4-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208511
1-benzyl-3-[[(2,3-dimethoxyphenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid
CID 53208843
1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(3-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208960
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-(2-methylphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53209016
6-methyl-1-[(2-methylphenyl)methyl]-3-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53209095
6-methyl-1-[(2-methylphenyl)methyl]-3-[[2-(2,3,4-trimethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53209104
3-[[2-(2,5-dimethoxyphenyl)ethylamino]methyl]-6-methyl-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53209105
3-[[(2,5-dimethoxyphenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208497
6-methyl-1-[(4-methylphenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208864
3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methylindole-2-carboxylic acid
CID 53209111
1-[(2-chloro-4-fluorophenyl)methyl]-3-[[2-(1H-indol-3-yl)ethylamino]methyl]-6-methoxyindole-2-carboxylic acid
CID 53209069

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(2-methoxyphenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(2-methoxyphenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid (CID 53209243) is 1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(2-methoxyphenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(2-methoxyphenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(2-methoxyphenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid is COc1ccccc1CNCc1c(C(=O)O)n(Cc2ccc(F)cc2Cl)c2cc(C)ccc12.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(2-methoxyphenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid?
The InChIKey is DFKOGIVHLOQOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN2O3/c1-16-7-10-20-21(14-29-13-17-5-3-4-6-24(17)33-2)25(26(31)32)30(23(20)11-16)15-18-8-9-19(28)12-22(18)27/h3-12,29H,13-15H2,1-2H3,(H,31,32).
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(2-methoxyphenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid?
1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(2-methoxyphenyl)methylamino]methyl]-6-methylindole-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]-3-[[(2-methoxyphenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid is sourced from PubChem (CID 53209243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).