3-[[(3-bromophenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid

C25H22BrFN2O3 — CID 53208504

IUPAC3-[[(3-bromophenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
SMILESCOc1ccc2c(CNCc3cccc(Br)c3)c(C(=O)O)n(Cc3ccccc3F)c2c1
InChIInChI=1S/C25H22BrFN2O3/c1-32-19-9-10-20-21(14-28-13-16-5-4-7-18(26)11-16)24(25(30)31)29(23(20)12-19)15-17-6-2-3-8-22(17)27/h2-12,28H,13-15H2,1H3,(H,30,31)
InChIKeyXHULOGFCUMFKHQ-UHFFFAOYSA-N
MW497.36 g/mol
LogP5.59
Rot. Bonds8

About 3-[[(3-bromophenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid

3-[[(3-bromophenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid (PubChem CID 53208504) has the molecular formula C25H22BrFN2O3 and a molecular weight of 497.36 g/mol. Its IUPAC name is 3-[[(3-bromophenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(3-bromophenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
PubChem CID53208504
Molecular FormulaC25H22BrFN2O3
Molecular Weight497.36 g/mol
Exact Mass496.08
IUPAC Name3-[[(3-bromophenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
SMILESCOc1ccc2c(CNCc3cccc(Br)c3)c(C(=O)O)n(Cc3ccccc3F)c2c1
InChIInChI=1S/C25H22BrFN2O3/c1-32-19-9-10-20-21(14-28-13-16-5-4-7-18(26)11-16)24(25(30)31)29(23(20)12-19)15-17-6-2-3-8-22(17)27/h2-12,28H,13-15H2,1H3,(H,30,31)
InChIKeyXHULOGFCUMFKHQ-UHFFFAOYSA-N
XLogP5.59
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.36
LogP ≤ 55.59
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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Frequently Asked Questions

What is the IUPAC name of 3-[[(3-bromophenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid?
The IUPAC name of 3-[[(3-bromophenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid (CID 53208504) is 3-[[(3-bromophenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid.
What is the SMILES notation for 3-[[(3-bromophenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid?
The canonical SMILES for 3-[[(3-bromophenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid is COc1ccc2c(CNCc3cccc(Br)c3)c(C(=O)O)n(Cc3ccccc3F)c2c1.
What is the InChIKey of 3-[[(3-bromophenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid?
The InChIKey is XHULOGFCUMFKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrFN2O3/c1-32-19-9-10-20-21(14-28-13-16-5-4-7-18(26)11-16)24(25(30)31)29(23(20)12-19)15-17-6-2-3-8-22(17)27/h2-12,28H,13-15H2,1H3,(H,30,31).
What are the key properties of 3-[[(3-bromophenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid?
3-[[(3-bromophenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid has a molecular weight of 497.36 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-bromophenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid is sourced from PubChem (CID 53208504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).