methyl 4-(5-bromo-1H-indol-2-yl)benzoate

C16H12BrNO2 — CID 44551745

IUPACmethyl 4-(5-bromo-1H-indol-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cc3cc(Br)ccc3[nH]2)cc1
InChIInChI=1S/C16H12BrNO2/c1-20-16(19)11-4-2-10(3-5-11)15-9-12-8-13(17)6-7-14(12)18-15/h2-9,18H,1H3
InChIKeyLQTAAULSGWXIBG-UHFFFAOYSA-N
MW330.18 g/mol
LogP4.38
Rot. Bonds2

About methyl 4-(5-bromo-1H-indol-2-yl)benzoate

methyl 4-(5-bromo-1H-indol-2-yl)benzoate (PubChem CID 44551745) has the molecular formula C16H12BrNO2 and a molecular weight of 330.18 g/mol. Its IUPAC name is methyl 4-(5-bromo-1H-indol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(5-bromo-1H-indol-2-yl)benzoate
PubChem CID44551745
Molecular FormulaC16H12BrNO2
Molecular Weight330.18 g/mol
Exact Mass329.01
IUPAC Namemethyl 4-(5-bromo-1H-indol-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cc3cc(Br)ccc3[nH]2)cc1
InChIInChI=1S/C16H12BrNO2/c1-20-16(19)11-4-2-10(3-5-11)15-9-12-8-13(17)6-7-14(12)18-15/h2-9,18H,1H3
InChIKeyLQTAAULSGWXIBG-UHFFFAOYSA-N
XLogP4.38
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-bromo-1H-indol-2-yl)benzoate?
The IUPAC name of methyl 4-(5-bromo-1H-indol-2-yl)benzoate (CID 44551745) is methyl 4-(5-bromo-1H-indol-2-yl)benzoate.
What is the SMILES notation for methyl 4-(5-bromo-1H-indol-2-yl)benzoate?
The canonical SMILES for methyl 4-(5-bromo-1H-indol-2-yl)benzoate is COC(=O)c1ccc(-c2cc3cc(Br)ccc3[nH]2)cc1.
What is the InChIKey of methyl 4-(5-bromo-1H-indol-2-yl)benzoate?
The InChIKey is LQTAAULSGWXIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO2/c1-20-16(19)11-4-2-10(3-5-11)15-9-12-8-13(17)6-7-14(12)18-15/h2-9,18H,1H3.
What are the key properties of methyl 4-(5-bromo-1H-indol-2-yl)benzoate?
methyl 4-(5-bromo-1H-indol-2-yl)benzoate has a molecular weight of 330.18 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-bromo-1H-indol-2-yl)benzoate is sourced from PubChem (CID 44551745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).