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

C16H12BrNO2 — CID 150817148

IUPACmethyl 4-bromo-2-(1H-indol-2-yl)benzoate
SMILESCOC(=O)c1ccc(Br)cc1-c1cc2ccccc2[nH]1
InChIInChI=1S/C16H12BrNO2/c1-20-16(19)12-7-6-11(17)9-13(12)15-8-10-4-2-3-5-14(10)18-15/h2-9,18H,1H3
InChIKeyKJDCJCZOEXTFJP-UHFFFAOYSA-N
MW330.18 g/mol
LogP4.38
Rot. Bonds2

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

methyl 4-bromo-2-(1H-indol-2-yl)benzoate (PubChem CID 150817148) has the molecular formula C16H12BrNO2 and a molecular weight of 330.18 g/mol. Its IUPAC name is methyl 4-bromo-2-(1H-indol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-(1H-indol-2-yl)benzoate
PubChem CID150817148
Molecular FormulaC16H12BrNO2
Molecular Weight330.18 g/mol
Exact Mass329.01
IUPAC Namemethyl 4-bromo-2-(1H-indol-2-yl)benzoate
SMILESCOC(=O)c1ccc(Br)cc1-c1cc2ccccc2[nH]1
InChIInChI=1S/C16H12BrNO2/c1-20-16(19)12-7-6-11(17)9-13(12)15-8-10-4-2-3-5-14(10)18-15/h2-9,18H,1H3
InChIKeyKJDCJCZOEXTFJP-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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Related Compounds

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methyl 3-(1H-indol-2-yl)benzoate
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methyl 4-bromo-2-(1,2-dihydroquinazolin-4-yl)benzoate
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[2-(1H-indol-2-yl)phenyl] acetate
CID 155537678
ethane;methyl 5-bromo-2-naphthalen-1-ylbenzoate
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methyl 3-[[2-(1H-indol-2-yl)phenyl]carbamoylamino]benzoate
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methyl 3-bromonaphthalene-1-carboxylate
CID 11311609
methyl 3-(1H-indol-2-yl)-5,6-dimethoxy-1H-indole-2-carboxylate
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methyl 3-bromophenanthrene-9-carboxylate
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ethyl 4-bromo-2-naphthalen-2-ylbenzoate
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methyl 10-bromo-5,12-dihydroindolo[3,2-c]carbazole-6-carboxylate
CID 102593234

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-(1H-indol-2-yl)benzoate?
The IUPAC name of methyl 4-bromo-2-(1H-indol-2-yl)benzoate (CID 150817148) is methyl 4-bromo-2-(1H-indol-2-yl)benzoate.
What is the SMILES notation for methyl 4-bromo-2-(1H-indol-2-yl)benzoate?
The canonical SMILES for methyl 4-bromo-2-(1H-indol-2-yl)benzoate is COC(=O)c1ccc(Br)cc1-c1cc2ccccc2[nH]1.
What is the InChIKey of methyl 4-bromo-2-(1H-indol-2-yl)benzoate?
The InChIKey is KJDCJCZOEXTFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO2/c1-20-16(19)12-7-6-11(17)9-13(12)15-8-10-4-2-3-5-14(10)18-15/h2-9,18H,1H3.
What are the key properties of methyl 4-bromo-2-(1H-indol-2-yl)benzoate?
methyl 4-bromo-2-(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-bromo-2-(1H-indol-2-yl)benzoate is sourced from PubChem (CID 150817148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).