4-bromo-1-[[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid

C27H25BrN2O5 — CID 135358970

IUPAC4-bromo-1-[[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid
SMILESCC(C)(O)CNC(=O)c1ccc(Cn2c(C(=O)O)cc3c(Br)cc(Oc4ccccc4)cc32)cc1
InChIInChI=1S/C27H25BrN2O5/c1-27(2,34)16-29-25(31)18-10-8-17(9-11-18)15-30-23-13-20(35-19-6-4-3-5-7-19)12-22(28)21(23)14-24(30)26(32)33/h3-14,34H,15-16H2,1-2H3,(H,29,31)(H,32,33)
InChIKeyHMENXYLPDDBSKT-UHFFFAOYSA-N
MW537.41 g/mol
LogP5.44
Rot. Bonds8

About 4-bromo-1-[[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid

4-bromo-1-[[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid (PubChem CID 135358970) has the molecular formula C27H25BrN2O5 and a molecular weight of 537.41 g/mol. Its IUPAC name is 4-bromo-1-[[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-[[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid
PubChem CID135358970
Molecular FormulaC27H25BrN2O5
Molecular Weight537.41 g/mol
Exact Mass536.09
IUPAC Name4-bromo-1-[[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid
SMILESCC(C)(O)CNC(=O)c1ccc(Cn2c(C(=O)O)cc3c(Br)cc(Oc4ccccc4)cc32)cc1
InChIInChI=1S/C27H25BrN2O5/c1-27(2,34)16-29-25(31)18-10-8-17(9-11-18)15-30-23-13-20(35-19-6-4-3-5-7-19)12-22(28)21(23)14-24(30)26(32)33/h3-14,34H,15-16H2,1-2H3,(H,29,31)(H,32,33)
InChIKeyHMENXYLPDDBSKT-UHFFFAOYSA-N
XLogP5.44
TPSA100.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.41
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid?
The IUPAC name of 4-bromo-1-[[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid (CID 135358970) is 4-bromo-1-[[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-1-[[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid?
The canonical SMILES for 4-bromo-1-[[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid is CC(C)(O)CNC(=O)c1ccc(Cn2c(C(=O)O)cc3c(Br)cc(Oc4ccccc4)cc32)cc1.
What is the InChIKey of 4-bromo-1-[[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid?
The InChIKey is HMENXYLPDDBSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN2O5/c1-27(2,34)16-29-25(31)18-10-8-17(9-11-18)15-30-23-13-20(35-19-6-4-3-5-7-19)12-22(28)21(23)14-24(30)26(32)33/h3-14,34H,15-16H2,1-2H3,(H,29,31)(H,32,33).
What are the key properties of 4-bromo-1-[[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid?
4-bromo-1-[[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid has a molecular weight of 537.41 g/mol, XLogP of 5.44, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid is sourced from PubChem (CID 135358970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).