4-bromo-1-[[3-(dimethylcarbamoyl)phenyl]methyl]-6-phenoxyindole-2-carboxylic acid

C25H21BrN2O4 — CID 135358599

IUPAC4-bromo-1-[[3-(dimethylcarbamoyl)phenyl]methyl]-6-phenoxyindole-2-carboxylic acid
SMILESCN(C)C(=O)c1cccc(Cn2c(C(=O)O)cc3c(Br)cc(Oc4ccccc4)cc32)c1
InChIInChI=1S/C25H21BrN2O4/c1-27(2)24(29)17-8-6-7-16(11-17)15-28-22-13-19(32-18-9-4-3-5-10-18)12-21(26)20(22)14-23(28)25(30)31/h3-14H,15H2,1-2H3,(H,30,31)
InChIKeyLCXRKEKTSLOPKZ-UHFFFAOYSA-N
MW493.36 g/mol
LogP5.64
Rot. Bonds6

About 4-bromo-1-[[3-(dimethylcarbamoyl)phenyl]methyl]-6-phenoxyindole-2-carboxylic acid

4-bromo-1-[[3-(dimethylcarbamoyl)phenyl]methyl]-6-phenoxyindole-2-carboxylic acid (PubChem CID 135358599) has the molecular formula C25H21BrN2O4 and a molecular weight of 493.36 g/mol. Its IUPAC name is 4-bromo-1-[[3-(dimethylcarbamoyl)phenyl]methyl]-6-phenoxyindole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-[[3-(dimethylcarbamoyl)phenyl]methyl]-6-phenoxyindole-2-carboxylic acid
PubChem CID135358599
Molecular FormulaC25H21BrN2O4
Molecular Weight493.36 g/mol
Exact Mass492.07
IUPAC Name4-bromo-1-[[3-(dimethylcarbamoyl)phenyl]methyl]-6-phenoxyindole-2-carboxylic acid
SMILESCN(C)C(=O)c1cccc(Cn2c(C(=O)O)cc3c(Br)cc(Oc4ccccc4)cc32)c1
InChIInChI=1S/C25H21BrN2O4/c1-27(2)24(29)17-8-6-7-16(11-17)15-28-22-13-19(32-18-9-4-3-5-10-18)12-21(26)20(22)14-23(28)25(30)31/h3-14H,15H2,1-2H3,(H,30,31)
InChIKeyLCXRKEKTSLOPKZ-UHFFFAOYSA-N
XLogP5.64
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.36
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[[3-(dimethylcarbamoyl)phenyl]methyl]-6-phenoxyindole-2-carboxylic acid?
The IUPAC name of 4-bromo-1-[[3-(dimethylcarbamoyl)phenyl]methyl]-6-phenoxyindole-2-carboxylic acid (CID 135358599) is 4-bromo-1-[[3-(dimethylcarbamoyl)phenyl]methyl]-6-phenoxyindole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-1-[[3-(dimethylcarbamoyl)phenyl]methyl]-6-phenoxyindole-2-carboxylic acid?
The canonical SMILES for 4-bromo-1-[[3-(dimethylcarbamoyl)phenyl]methyl]-6-phenoxyindole-2-carboxylic acid is CN(C)C(=O)c1cccc(Cn2c(C(=O)O)cc3c(Br)cc(Oc4ccccc4)cc32)c1.
What is the InChIKey of 4-bromo-1-[[3-(dimethylcarbamoyl)phenyl]methyl]-6-phenoxyindole-2-carboxylic acid?
The InChIKey is LCXRKEKTSLOPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN2O4/c1-27(2)24(29)17-8-6-7-16(11-17)15-28-22-13-19(32-18-9-4-3-5-10-18)12-21(26)20(22)14-23(28)25(30)31/h3-14H,15H2,1-2H3,(H,30,31).
What are the key properties of 4-bromo-1-[[3-(dimethylcarbamoyl)phenyl]methyl]-6-phenoxyindole-2-carboxylic acid?
4-bromo-1-[[3-(dimethylcarbamoyl)phenyl]methyl]-6-phenoxyindole-2-carboxylic acid has a molecular weight of 493.36 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[[3-(dimethylcarbamoyl)phenyl]methyl]-6-phenoxyindole-2-carboxylic acid is sourced from PubChem (CID 135358599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).