4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoic acid

C22H16BrNO3 — CID 135358619

IUPAC4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2ccc3c(Br)cc(Oc4ccccc4)cc32)cc1
InChIInChI=1S/C22H16BrNO3/c23-20-12-18(27-17-4-2-1-3-5-17)13-21-19(20)10-11-24(21)14-15-6-8-16(9-7-15)22(25)26/h1-13H,14H2,(H,25,26)
InChIKeyJDVXNCXPLYUTOJ-UHFFFAOYSA-N
MW422.28 g/mol
LogP5.94
Rot. Bonds5

About 4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoic acid

4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoic acid (PubChem CID 135358619) has the molecular formula C22H16BrNO3 and a molecular weight of 422.28 g/mol. Its IUPAC name is 4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoic acid
PubChem CID135358619
Molecular FormulaC22H16BrNO3
Molecular Weight422.28 g/mol
Exact Mass421.03
IUPAC Name4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2ccc3c(Br)cc(Oc4ccccc4)cc32)cc1
InChIInChI=1S/C22H16BrNO3/c23-20-12-18(27-17-4-2-1-3-5-17)13-21-19(20)10-11-24(21)14-15-6-8-16(9-7-15)22(25)26/h1-13H,14H2,(H,25,26)
InChIKeyJDVXNCXPLYUTOJ-UHFFFAOYSA-N
XLogP5.94
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.28
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoic acid (CID 135358619) is 4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoic acid is O=C(O)c1ccc(Cn2ccc3c(Br)cc(Oc4ccccc4)cc32)cc1.
What is the InChIKey of 4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoic acid?
The InChIKey is JDVXNCXPLYUTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrNO3/c23-20-12-18(27-17-4-2-1-3-5-17)13-21-19(20)10-11-24(21)14-15-6-8-16(9-7-15)22(25)26/h1-13H,14H2,(H,25,26).
What are the key properties of 4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoic acid?
4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoic acid has a molecular weight of 422.28 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 135358619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).