3-[[2-(2-chlorophenyl)ethylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid

C26H24ClFN2O3 — CID 53209054

IUPAC3-[[2-(2-chlorophenyl)ethylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
SMILESCOc1ccc2c(CNCCc3ccccc3Cl)c(C(=O)O)n(Cc3cccc(F)c3)c2c1
InChIInChI=1S/C26H24ClFN2O3/c1-33-20-9-10-21-22(15-29-12-11-18-6-2-3-8-23(18)27)25(26(31)32)30(24(21)14-20)16-17-5-4-7-19(28)13-17/h2-10,13-14,29H,11-12,15-16H2,1H3,(H,31,32)
InChIKeyFLPCZXXFCMPNGT-UHFFFAOYSA-N
MW466.94 g/mol
LogP5.52
Rot. Bonds9

About 3-[[2-(2-chlorophenyl)ethylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid

3-[[2-(2-chlorophenyl)ethylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid (PubChem CID 53209054) has the molecular formula C26H24ClFN2O3 and a molecular weight of 466.94 g/mol. Its IUPAC name is 3-[[2-(2-chlorophenyl)ethylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(2-chlorophenyl)ethylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
PubChem CID53209054
Molecular FormulaC26H24ClFN2O3
Molecular Weight466.94 g/mol
Exact Mass466.15
IUPAC Name3-[[2-(2-chlorophenyl)ethylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
SMILESCOc1ccc2c(CNCCc3ccccc3Cl)c(C(=O)O)n(Cc3cccc(F)c3)c2c1
InChIInChI=1S/C26H24ClFN2O3/c1-33-20-9-10-21-22(15-29-12-11-18-6-2-3-8-23(18)27)25(26(31)32)30(24(21)14-20)16-17-5-4-7-19(28)13-17/h2-10,13-14,29H,11-12,15-16H2,1H3,(H,31,32)
InChIKeyFLPCZXXFCMPNGT-UHFFFAOYSA-N
XLogP5.52
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.94
LogP ≤ 55.52
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'}

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Related Compounds

1-[(4-fluorophenyl)methyl]-6-methoxy-3-[(2-phenylethylamino)methyl]indole-2-carboxylic acid
CID 53208619
3-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53209057
1-benzyl-6-methoxy-3-[[2-(4-methylsulfanylphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53208663
1-[(2-chloro-4-fluorophenyl)methyl]-3-[[2-(1H-indol-3-yl)ethylamino]methyl]-6-methoxyindole-2-carboxylic acid
CID 53209069
1-[(3-fluorophenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208418
1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(4-fluorophenyl)methylamino]methyl]-6-methoxyindole-2-carboxylic acid
CID 53208520
3-[[(3-chlorophenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208465
1-[(2-chloro-4-fluorophenyl)methyl]-6-methoxy-3-[[(4-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208511
3-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(4-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208630
3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 53208564
1-[(4-chlorophenyl)methyl]-3-[[2-(2,5-dimethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53207277
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 3-[[2-(2-chlorophenyl)ethylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid?
The IUPAC name of 3-[[2-(2-chlorophenyl)ethylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid (CID 53209054) is 3-[[2-(2-chlorophenyl)ethylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(2-chlorophenyl)ethylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid?
The canonical SMILES for 3-[[2-(2-chlorophenyl)ethylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid is COc1ccc2c(CNCCc3ccccc3Cl)c(C(=O)O)n(Cc3cccc(F)c3)c2c1.
What is the InChIKey of 3-[[2-(2-chlorophenyl)ethylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid?
The InChIKey is FLPCZXXFCMPNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN2O3/c1-33-20-9-10-21-22(15-29-12-11-18-6-2-3-8-23(18)27)25(26(31)32)30(24(21)14-20)16-17-5-4-7-19(28)13-17/h2-10,13-14,29H,11-12,15-16H2,1H3,(H,31,32).
What are the key properties of 3-[[2-(2-chlorophenyl)ethylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid?
3-[[2-(2-chlorophenyl)ethylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid has a molecular weight of 466.94 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-chlorophenyl)ethylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid is sourced from PubChem (CID 53209054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).