1-benzyl-3-[[(3-chlorophenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid

C25H23ClN2O2 — CID 53208823

IUPAC1-benzyl-3-[[(3-chlorophenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid
SMILESCc1ccc2c(CNCc3cccc(Cl)c3)c(C(=O)O)n(Cc3ccccc3)c2c1
InChIInChI=1S/C25H23ClN2O2/c1-17-10-11-21-22(15-27-14-19-8-5-9-20(26)13-19)24(25(29)30)28(23(21)12-17)16-18-6-3-2-4-7-18/h2-13,27H,14-16H2,1H3,(H,29,30)
InChIKeyZDSXWJGREBHPPD-UHFFFAOYSA-N
MW418.92 g/mol
LogP5.64
Rot. Bonds7

About 1-benzyl-3-[[(3-chlorophenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid

1-benzyl-3-[[(3-chlorophenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid (PubChem CID 53208823) has the molecular formula C25H23ClN2O2 and a molecular weight of 418.92 g/mol. Its IUPAC name is 1-benzyl-3-[[(3-chlorophenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-[[(3-chlorophenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid
PubChem CID53208823
Molecular FormulaC25H23ClN2O2
Molecular Weight418.92 g/mol
Exact Mass418.14
IUPAC Name1-benzyl-3-[[(3-chlorophenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid
SMILESCc1ccc2c(CNCc3cccc(Cl)c3)c(C(=O)O)n(Cc3ccccc3)c2c1
InChIInChI=1S/C25H23ClN2O2/c1-17-10-11-21-22(15-27-14-19-8-5-9-20(26)13-19)24(25(29)30)28(23(21)12-17)16-18-6-3-2-4-7-18/h2-13,27H,14-16H2,1H3,(H,29,30)
InChIKeyZDSXWJGREBHPPD-UHFFFAOYSA-N
XLogP5.64
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.92
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[(3-chlorophenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid?
The IUPAC name of 1-benzyl-3-[[(3-chlorophenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid (CID 53208823) is 1-benzyl-3-[[(3-chlorophenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-[[(3-chlorophenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid?
The canonical SMILES for 1-benzyl-3-[[(3-chlorophenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid is Cc1ccc2c(CNCc3cccc(Cl)c3)c(C(=O)O)n(Cc3ccccc3)c2c1.
What is the InChIKey of 1-benzyl-3-[[(3-chlorophenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid?
The InChIKey is ZDSXWJGREBHPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O2/c1-17-10-11-21-22(15-27-14-19-8-5-9-20(26)13-19)24(25(29)30)28(23(21)12-17)16-18-6-3-2-4-7-18/h2-13,27H,14-16H2,1H3,(H,29,30).
What are the key properties of 1-benzyl-3-[[(3-chlorophenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid?
1-benzyl-3-[[(3-chlorophenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid has a molecular weight of 418.92 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[(3-chlorophenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid is sourced from PubChem (CID 53208823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).