methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate

C16H12BrNO3 — CID 135358042

IUPACmethyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2c(Br)cc(Oc3ccccc3)cc2[nH]1
InChIInChI=1S/C16H12BrNO3/c1-20-16(19)15-9-12-13(17)7-11(8-14(12)18-15)21-10-5-3-2-4-6-10/h2-9,18H,1H3
InChIKeyANXSAHJXRNJCEQ-UHFFFAOYSA-N
MW346.18 g/mol
LogP4.51
Rot. Bonds3

About methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate

methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate (PubChem CID 135358042) has the molecular formula C16H12BrNO3 and a molecular weight of 346.18 g/mol. Its IUPAC name is methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate
PubChem CID135358042
Molecular FormulaC16H12BrNO3
Molecular Weight346.18 g/mol
Exact Mass345.00
IUPAC Namemethyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2c(Br)cc(Oc3ccccc3)cc2[nH]1
InChIInChI=1S/C16H12BrNO3/c1-20-16(19)15-9-12-13(17)7-11(8-14(12)18-15)21-10-5-3-2-4-6-10/h2-9,18H,1H3
InChIKeyANXSAHJXRNJCEQ-UHFFFAOYSA-N
XLogP4.51
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

CID 410327
CID 410327
CID 2735497
CID 2735497
CID 53418085
CID 53418085
CID 95721
CID 95721
CID 9858692
CID 9858692
CID 15747657
CID 15747657
CID 76332248
CID 76332248
CID 688173
CID 688173
CID 145977144
CID 145977144
CID 155552412
CID 155552412
CID 155553550
CID 155553550
CID 15747651
CID 15747651

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate?
The IUPAC name of methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate (CID 135358042) is methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate?
The canonical SMILES for methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate is COC(=O)c1cc2c(Br)cc(Oc3ccccc3)cc2[nH]1.
What is the InChIKey of methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate?
The InChIKey is ANXSAHJXRNJCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO3/c1-20-16(19)15-9-12-13(17)7-11(8-14(12)18-15)21-10-5-3-2-4-6-10/h2-9,18H,1H3.
What are the key properties of methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate?
methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate has a molecular weight of 346.18 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 135358042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).