methyl 6-bromo-5-[4-(2-hydroxyphenyl)phenyl]-1H-indole-3-carboxylate

C22H16BrNO3 — CID 86698726

IUPACmethyl 6-bromo-5-[4-(2-hydroxyphenyl)phenyl]-1H-indole-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(Br)c(-c3ccc(-c4ccccc4O)cc3)cc12
InChIInChI=1S/C22H16BrNO3/c1-27-22(26)18-12-24-20-11-19(23)16(10-17(18)20)14-8-6-13(7-9-14)15-4-2-3-5-21(15)25/h2-12,24-25H,1H3
InChIKeyJBQAETLOGJFDRB-UHFFFAOYSA-N
MW422.28 g/mol
LogP5.76
Rot. Bonds3

About methyl 6-bromo-5-[4-(2-hydroxyphenyl)phenyl]-1H-indole-3-carboxylate

methyl 6-bromo-5-[4-(2-hydroxyphenyl)phenyl]-1H-indole-3-carboxylate (PubChem CID 86698726) has the molecular formula C22H16BrNO3 and a molecular weight of 422.28 g/mol. Its IUPAC name is methyl 6-bromo-5-[4-(2-hydroxyphenyl)phenyl]-1H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-5-[4-(2-hydroxyphenyl)phenyl]-1H-indole-3-carboxylate
PubChem CID86698726
Molecular FormulaC22H16BrNO3
Molecular Weight422.28 g/mol
Exact Mass421.03
IUPAC Namemethyl 6-bromo-5-[4-(2-hydroxyphenyl)phenyl]-1H-indole-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(Br)c(-c3ccc(-c4ccccc4O)cc3)cc12
InChIInChI=1S/C22H16BrNO3/c1-27-22(26)18-12-24-20-11-19(23)16(10-17(18)20)14-8-6-13(7-9-14)15-4-2-3-5-21(15)25/h2-12,24-25H,1H3
InChIKeyJBQAETLOGJFDRB-UHFFFAOYSA-N
XLogP5.76
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.28
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl 6-bromo-5-[4-(2-hydroxyphenyl)phenyl]-1H-indole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-5-[4-(2-hydroxyphenyl)phenyl]-1H-indole-3-carboxylate?
The IUPAC name of methyl 6-bromo-5-[4-(2-hydroxyphenyl)phenyl]-1H-indole-3-carboxylate (CID 86698726) is methyl 6-bromo-5-[4-(2-hydroxyphenyl)phenyl]-1H-indole-3-carboxylate.
What is the SMILES notation for methyl 6-bromo-5-[4-(2-hydroxyphenyl)phenyl]-1H-indole-3-carboxylate?
The canonical SMILES for methyl 6-bromo-5-[4-(2-hydroxyphenyl)phenyl]-1H-indole-3-carboxylate is COC(=O)c1c[nH]c2cc(Br)c(-c3ccc(-c4ccccc4O)cc3)cc12.
What is the InChIKey of methyl 6-bromo-5-[4-(2-hydroxyphenyl)phenyl]-1H-indole-3-carboxylate?
The InChIKey is JBQAETLOGJFDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrNO3/c1-27-22(26)18-12-24-20-11-19(23)16(10-17(18)20)14-8-6-13(7-9-14)15-4-2-3-5-21(15)25/h2-12,24-25H,1H3.
What are the key properties of methyl 6-bromo-5-[4-(2-hydroxyphenyl)phenyl]-1H-indole-3-carboxylate?
methyl 6-bromo-5-[4-(2-hydroxyphenyl)phenyl]-1H-indole-3-carboxylate has a molecular weight of 422.28 g/mol, XLogP of 5.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-5-[4-(2-hydroxyphenyl)phenyl]-1H-indole-3-carboxylate is sourced from PubChem (CID 86698726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).