methyl 4-(4-bromoindol-1-yl)butanoate

C13H14BrNO2 — CID 115351462

IUPACmethyl 4-(4-bromoindol-1-yl)butanoate
SMILESCOC(=O)CCCn1ccc2c(Br)cccc21
InChIInChI=1S/C13H14BrNO2/c1-17-13(16)6-3-8-15-9-7-10-11(14)4-2-5-12(10)15/h2,4-5,7,9H,3,6,8H2,1H3
InChIKeyAGBXBYHLIAQHHS-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.36
Rot. Bonds4

About methyl 4-(4-bromoindol-1-yl)butanoate

methyl 4-(4-bromoindol-1-yl)butanoate (PubChem CID 115351462) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is methyl 4-(4-bromoindol-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(4-bromoindol-1-yl)butanoate
PubChem CID115351462
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Namemethyl 4-(4-bromoindol-1-yl)butanoate
SMILESCOC(=O)CCCn1ccc2c(Br)cccc21
InChIInChI=1S/C13H14BrNO2/c1-17-13(16)6-3-8-15-9-7-10-11(14)4-2-5-12(10)15/h2,4-5,7,9H,3,6,8H2,1H3
InChIKeyAGBXBYHLIAQHHS-UHFFFAOYSA-N
XLogP3.36
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(4-methoxyindol-1-yl)butanoate
CID 83163082
4-(4-bromoindol-1-yl)-N-methylbutan-1-amine
CID 115352042
methyl 3-(4-methoxyindol-1-yl)propanoate
CID 83162468
2-(4-bromoindol-1-yl)ethanol
CID 66827454
2-(4-bromoindol-1-yl)-N-[1-(2-methoxyethyl)indol-4-yl]acetamide
CID 56763638
4-bromo-1-(4-phenylbutyl)indole
CID 114334837
4-(4-methoxyindol-1-yl)butanoic acid
CID 83162861
methyl 2-[(4-bromoindol-1-yl)methyl]benzoate
CID 82959434
4-bromo-1-(3-phenylpropyl)indole
CID 116625927
methyl 4-(2-acetylpyrrol-1-yl)butanoate
CID 79106595
4-bromo-1-(2-methylsulfanylethyl)indole
CID 116626132
2-(4-bromoindol-1-yl)-1-(1-methylpyrrol-2-yl)ethanone
CID 113292195

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromoindol-1-yl)butanoate?
The IUPAC name of methyl 4-(4-bromoindol-1-yl)butanoate (CID 115351462) is methyl 4-(4-bromoindol-1-yl)butanoate.
What is the SMILES notation for methyl 4-(4-bromoindol-1-yl)butanoate?
The canonical SMILES for methyl 4-(4-bromoindol-1-yl)butanoate is COC(=O)CCCn1ccc2c(Br)cccc21.
What is the InChIKey of methyl 4-(4-bromoindol-1-yl)butanoate?
The InChIKey is AGBXBYHLIAQHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-17-13(16)6-3-8-15-9-7-10-11(14)4-2-5-12(10)15/h2,4-5,7,9H,3,6,8H2,1H3.
What are the key properties of methyl 4-(4-bromoindol-1-yl)butanoate?
methyl 4-(4-bromoindol-1-yl)butanoate has a molecular weight of 296.16 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromoindol-1-yl)butanoate is sourced from PubChem (CID 115351462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).