3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methylindole-2-carboxylic acid

C26H24ClFN2O2 — CID 53209111

IUPAC3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methylindole-2-carboxylic acid
SMILESCc1ccc2c(CNCCc3ccc(Cl)cc3)c(C(=O)O)n(Cc3ccccc3F)c2c1
InChIInChI=1S/C26H24ClFN2O2/c1-17-6-11-21-22(15-29-13-12-18-7-9-20(27)10-8-18)25(26(31)32)30(24(21)14-17)16-19-4-2-3-5-23(19)28/h2-11,14,29H,12-13,15-16H2,1H3,(H,31,32)
InChIKeyPSVCGTXZYGJVPB-UHFFFAOYSA-N
MW450.94 g/mol
LogP5.82
Rot. Bonds8

About 3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methylindole-2-carboxylic acid

3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methylindole-2-carboxylic acid (PubChem CID 53209111) has the molecular formula C26H24ClFN2O2 and a molecular weight of 450.94 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methylindole-2-carboxylic acid
PubChem CID53209111
Molecular FormulaC26H24ClFN2O2
Molecular Weight450.94 g/mol
Exact Mass450.15
IUPAC Name3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methylindole-2-carboxylic acid
SMILESCc1ccc2c(CNCCc3ccc(Cl)cc3)c(C(=O)O)n(Cc3ccccc3F)c2c1
InChIInChI=1S/C26H24ClFN2O2/c1-17-6-11-21-22(15-29-13-12-18-7-9-20(27)10-8-18)25(26(31)32)30(24(21)14-17)16-19-4-2-3-5-23(19)28/h2-11,14,29H,12-13,15-16H2,1H3,(H,31,32)
InChIKeyPSVCGTXZYGJVPB-UHFFFAOYSA-N
XLogP5.82
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.94
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]-6-methylindole-2-carboxylic acid
CID 53209181
3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208946
1-[(2-chlorophenyl)methyl]-3-[[2-(4-methylphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53207221
6-methyl-1-[(4-methylphenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208864
1-[(2-fluorophenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid
CID 53207040
1-benzyl-3-[[(3-chlorophenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid
CID 53208823
1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(2-methoxyphenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid
CID 53209243
3-[[(3-chlorophenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208465
1-[(4-fluorophenyl)methyl]-6-methoxy-3-[(2-phenylethylamino)methyl]indole-2-carboxylic acid
CID 53208619
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-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208461

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methylindole-2-carboxylic acid?
The IUPAC name of 3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methylindole-2-carboxylic acid (CID 53209111) is 3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methylindole-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methylindole-2-carboxylic acid?
The canonical SMILES for 3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methylindole-2-carboxylic acid is Cc1ccc2c(CNCCc3ccc(Cl)cc3)c(C(=O)O)n(Cc3ccccc3F)c2c1.
What is the InChIKey of 3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methylindole-2-carboxylic acid?
The InChIKey is PSVCGTXZYGJVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN2O2/c1-17-6-11-21-22(15-29-13-12-18-7-9-20(27)10-8-18)25(26(31)32)30(24(21)14-17)16-19-4-2-3-5-23(19)28/h2-11,14,29H,12-13,15-16H2,1H3,(H,31,32).
What are the key properties of 3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methylindole-2-carboxylic acid?
3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methylindole-2-carboxylic acid has a molecular weight of 450.94 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methylindole-2-carboxylic acid is sourced from PubChem (CID 53209111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).