methyl 2-[(4-bromoindol-1-yl)methyl]benzoate

C17H14BrNO2 — CID 82959434

IUPACmethyl 2-[(4-bromoindol-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1ccc2c(Br)cccc21
InChIInChI=1S/C17H14BrNO2/c1-21-17(20)13-6-3-2-5-12(13)11-19-10-9-14-15(18)7-4-8-16(14)19/h2-10H,11H2,1H3
InChIKeyYWCLPQAMKXJRQH-UHFFFAOYSA-N
MW344.21 g/mol
LogP4.24
Rot. Bonds3

About methyl 2-[(4-bromoindol-1-yl)methyl]benzoate

methyl 2-[(4-bromoindol-1-yl)methyl]benzoate (PubChem CID 82959434) has the molecular formula C17H14BrNO2 and a molecular weight of 344.21 g/mol. Its IUPAC name is methyl 2-[(4-bromoindol-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-bromoindol-1-yl)methyl]benzoate
PubChem CID82959434
Molecular FormulaC17H14BrNO2
Molecular Weight344.21 g/mol
Exact Mass343.02
IUPAC Namemethyl 2-[(4-bromoindol-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1ccc2c(Br)cccc21
InChIInChI=1S/C17H14BrNO2/c1-21-17(20)13-6-3-2-5-12(13)11-19-10-9-14-15(18)7-4-8-16(14)19/h2-10H,11H2,1H3
InChIKeyYWCLPQAMKXJRQH-UHFFFAOYSA-N
XLogP4.24
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromoindol-1-yl)methyl]benzoate?
The IUPAC name of methyl 2-[(4-bromoindol-1-yl)methyl]benzoate (CID 82959434) is methyl 2-[(4-bromoindol-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-[(4-bromoindol-1-yl)methyl]benzoate?
The canonical SMILES for methyl 2-[(4-bromoindol-1-yl)methyl]benzoate is COC(=O)c1ccccc1Cn1ccc2c(Br)cccc21.
What is the InChIKey of methyl 2-[(4-bromoindol-1-yl)methyl]benzoate?
The InChIKey is YWCLPQAMKXJRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO2/c1-21-17(20)13-6-3-2-5-12(13)11-19-10-9-14-15(18)7-4-8-16(14)19/h2-10H,11H2,1H3.
What are the key properties of methyl 2-[(4-bromoindol-1-yl)methyl]benzoate?
methyl 2-[(4-bromoindol-1-yl)methyl]benzoate has a molecular weight of 344.21 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromoindol-1-yl)methyl]benzoate is sourced from PubChem (CID 82959434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).