2-(5-bromo-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)-2-oxoacetic acid

C20H14Br2N2O5 — CID 161121014

IUPAC2-(5-bromo-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1c[nH]c2ccc(Br)cc12.O=C(O)Cc1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C10H6BrNO3.C10H8BrNO2/c11-5-1-2-8-6(3-5)7(4-12-8)9(13)10(14)15;11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14/h1-4,12H,(H,14,15);1-2,4-5,12H,3H2,(H,13,14)
InChIKeyUKYIFBPXNOXOOP-UHFFFAOYSA-N
MW522.15 g/mol
LogP4.76
Rot. Bonds4

About 2-(5-bromo-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)-2-oxoacetic acid

2-(5-bromo-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)-2-oxoacetic acid (PubChem CID 161121014) has the molecular formula C20H14Br2N2O5 and a molecular weight of 522.15 g/mol. Its IUPAC name is 2-(5-bromo-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(5-bromo-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)-2-oxoacetic acid
PubChem CID161121014
Molecular FormulaC20H14Br2N2O5
Molecular Weight522.15 g/mol
Exact Mass519.93
IUPAC Name2-(5-bromo-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1c[nH]c2ccc(Br)cc12.O=C(O)Cc1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C10H6BrNO3.C10H8BrNO2/c11-5-1-2-8-6(3-5)7(4-12-8)9(13)10(14)15;11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14/h1-4,12H,(H,14,15);1-2,4-5,12H,3H2,(H,13,14)
InChIKeyUKYIFBPXNOXOOP-UHFFFAOYSA-N
XLogP4.76
TPSA123.25 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.15
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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1-(5-bromo-1H-indol-3-yl)prop-2-en-1-one
CID 103522496
2-(5-amino-1H-indol-3-yl)acetic acid
CID 24974925
5-bromo-N-methyl-1H-indole-3-carboxamide
CID 142746507
5-bromo-N,N-dimethyl-1H-indole-3-carboxamide
CID 22934720
2-(5-bromo-1H-indole-3-carbonyl)benzoic acid
CID 43329854
3-(5-bromo-1H-indol-3-yl)-2-methylpropanoic acid
CID 58572126
1-(5-bromo-1H-indol-3-yl)-2-(methylamino)ethanone;ethane
CID 162765516
1-(5-bromo-1H-indol-3-yl)-2-(2-methylphenyl)ethanone
CID 43340401
6-bromo-4-oxo-1H-quinoline-3-carbonyl chloride
CID 172682995

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)-2-oxoacetic acid?
The IUPAC name of 2-(5-bromo-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)-2-oxoacetic acid (CID 161121014) is 2-(5-bromo-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(5-bromo-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(5-bromo-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)-2-oxoacetic acid is O=C(O)C(=O)c1c[nH]c2ccc(Br)cc12.O=C(O)Cc1c[nH]c2ccc(Br)cc12.
What is the InChIKey of 2-(5-bromo-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)-2-oxoacetic acid?
The InChIKey is UKYIFBPXNOXOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrNO3.C10H8BrNO2/c11-5-1-2-8-6(3-5)7(4-12-8)9(13)10(14)15;11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14/h1-4,12H,(H,14,15);1-2,4-5,12H,3H2,(H,13,14).
What are the key properties of 2-(5-bromo-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)-2-oxoacetic acid?
2-(5-bromo-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)-2-oxoacetic acid has a molecular weight of 522.15 g/mol, XLogP of 4.76, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)-2-oxoacetic acid is sourced from PubChem (CID 161121014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).