5-(5-bromo-1H-indol-3-yl)-5-oxopentanoic acid

C13H12BrNO3 — CID 43329853

IUPAC5-(5-bromo-1H-indol-3-yl)-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C13H12BrNO3/c14-8-4-5-11-9(6-8)10(7-15-11)12(16)2-1-3-13(17)18/h4-7,15H,1-3H2,(H,17,18)
InChIKeyXBEQRNDDQDFOST-UHFFFAOYSA-N
MW310.15 g/mol
LogP3.37
Rot. Bonds5

About 5-(5-bromo-1H-indol-3-yl)-5-oxopentanoic acid

5-(5-bromo-1H-indol-3-yl)-5-oxopentanoic acid (PubChem CID 43329853) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is 5-(5-bromo-1H-indol-3-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(5-bromo-1H-indol-3-yl)-5-oxopentanoic acid
PubChem CID43329853
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Name5-(5-bromo-1H-indol-3-yl)-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C13H12BrNO3/c14-8-4-5-11-9(6-8)10(7-15-11)12(16)2-1-3-13(17)18/h4-7,15H,1-3H2,(H,17,18)
InChIKeyXBEQRNDDQDFOST-UHFFFAOYSA-N
XLogP3.37
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1,2-bis(5-bromo-1H-indol-3-yl)ethane-1,2-dione
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CID 161121014
1-(5-bromo-1H-indol-3-yl)-2-(methylamino)ethanone;ethane
CID 162765516
4-(5-methyl-1H-indol-3-yl)-4-oxobutanoic acid
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1-(5-bromo-1H-indol-3-yl)-2-cyclobutylethanone
CID 103162405
1-(5-bromo-1H-indol-3-yl)-2-(2-methylphenyl)ethanone
CID 43340401
1-(5-bromo-1H-indol-3-yl)-3-(oxolan-2-yl)propan-1-one
CID 65154973
1-(5-bromo-1H-indol-3-yl)prop-2-en-1-one
CID 103522496
5-bromo-N,N-dimethyl-1H-indole-3-carboxamide
CID 22934720
5-bromo-N-methyl-1H-indole-3-carboxamide
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2-(5-bromo-1H-indole-3-carbonyl)benzoic acid
CID 43329854

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-1H-indol-3-yl)-5-oxopentanoic acid?
The IUPAC name of 5-(5-bromo-1H-indol-3-yl)-5-oxopentanoic acid (CID 43329853) is 5-(5-bromo-1H-indol-3-yl)-5-oxopentanoic acid.
What is the SMILES notation for 5-(5-bromo-1H-indol-3-yl)-5-oxopentanoic acid?
The canonical SMILES for 5-(5-bromo-1H-indol-3-yl)-5-oxopentanoic acid is O=C(O)CCCC(=O)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of 5-(5-bromo-1H-indol-3-yl)-5-oxopentanoic acid?
The InChIKey is XBEQRNDDQDFOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c14-8-4-5-11-9(6-8)10(7-15-11)12(16)2-1-3-13(17)18/h4-7,15H,1-3H2,(H,17,18).
What are the key properties of 5-(5-bromo-1H-indol-3-yl)-5-oxopentanoic acid?
5-(5-bromo-1H-indol-3-yl)-5-oxopentanoic acid has a molecular weight of 310.15 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-1H-indol-3-yl)-5-oxopentanoic acid is sourced from PubChem (CID 43329853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).