4-bromo-1-[(4-carboxyphenyl)methyl]-6-phenoxyindole-2-carboxylic acid

C23H16BrNO5 — CID 135358647

IUPAC4-bromo-1-[(4-carboxyphenyl)methyl]-6-phenoxyindole-2-carboxylic acid
SMILESO=C(O)c1ccc(Cn2c(C(=O)O)cc3c(Br)cc(Oc4ccccc4)cc32)cc1
InChIInChI=1S/C23H16BrNO5/c24-19-10-17(30-16-4-2-1-3-5-16)11-20-18(19)12-21(23(28)29)25(20)13-14-6-8-15(9-7-14)22(26)27/h1-12H,13H2,(H,26,27)(H,28,29)
InChIKeyBXEZGZUWNXDKIS-UHFFFAOYSA-N
MW466.29 g/mol
LogP5.64
Rot. Bonds6

About 4-bromo-1-[(4-carboxyphenyl)methyl]-6-phenoxyindole-2-carboxylic acid

4-bromo-1-[(4-carboxyphenyl)methyl]-6-phenoxyindole-2-carboxylic acid (PubChem CID 135358647) has the molecular formula C23H16BrNO5 and a molecular weight of 466.29 g/mol. Its IUPAC name is 4-bromo-1-[(4-carboxyphenyl)methyl]-6-phenoxyindole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-[(4-carboxyphenyl)methyl]-6-phenoxyindole-2-carboxylic acid
PubChem CID135358647
Molecular FormulaC23H16BrNO5
Molecular Weight466.29 g/mol
Exact Mass465.02
IUPAC Name4-bromo-1-[(4-carboxyphenyl)methyl]-6-phenoxyindole-2-carboxylic acid
SMILESO=C(O)c1ccc(Cn2c(C(=O)O)cc3c(Br)cc(Oc4ccccc4)cc32)cc1
InChIInChI=1S/C23H16BrNO5/c24-19-10-17(30-16-4-2-1-3-5-16)11-20-18(19)12-21(23(28)29)25(20)13-14-6-8-15(9-7-14)22(26)27/h1-12H,13H2,(H,26,27)(H,28,29)
InChIKeyBXEZGZUWNXDKIS-UHFFFAOYSA-N
XLogP5.64
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.29
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(4-carboxyphenyl)methyl]-6-phenoxyindole-2-carboxylic acid?
The IUPAC name of 4-bromo-1-[(4-carboxyphenyl)methyl]-6-phenoxyindole-2-carboxylic acid (CID 135358647) is 4-bromo-1-[(4-carboxyphenyl)methyl]-6-phenoxyindole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-1-[(4-carboxyphenyl)methyl]-6-phenoxyindole-2-carboxylic acid?
The canonical SMILES for 4-bromo-1-[(4-carboxyphenyl)methyl]-6-phenoxyindole-2-carboxylic acid is O=C(O)c1ccc(Cn2c(C(=O)O)cc3c(Br)cc(Oc4ccccc4)cc32)cc1.
What is the InChIKey of 4-bromo-1-[(4-carboxyphenyl)methyl]-6-phenoxyindole-2-carboxylic acid?
The InChIKey is BXEZGZUWNXDKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrNO5/c24-19-10-17(30-16-4-2-1-3-5-16)11-20-18(19)12-21(23(28)29)25(20)13-14-6-8-15(9-7-14)22(26)27/h1-12H,13H2,(H,26,27)(H,28,29).
What are the key properties of 4-bromo-1-[(4-carboxyphenyl)methyl]-6-phenoxyindole-2-carboxylic acid?
4-bromo-1-[(4-carboxyphenyl)methyl]-6-phenoxyindole-2-carboxylic acid has a molecular weight of 466.29 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(4-carboxyphenyl)methyl]-6-phenoxyindole-2-carboxylic acid is sourced from PubChem (CID 135358647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).