2-(3-acetyl-5-bromoindol-1-yl)acetic acid

C12H10BrNO3 — CID 83948120

IUPAC2-(3-acetyl-5-bromoindol-1-yl)acetic acid
SMILESCC(=O)c1cn(CC(=O)O)c2ccc(Br)cc12
InChIInChI=1S/C12H10BrNO3/c1-7(15)10-5-14(6-12(16)17)11-3-2-8(13)4-9(10)11/h2-5H,6H2,1H3,(H,16,17)
InChIKeyZGJBSUFFGWHSHE-UHFFFAOYSA-N
MW296.12 g/mol
LogP2.69
Rot. Bonds3

About 2-(3-acetyl-5-bromoindol-1-yl)acetic acid

2-(3-acetyl-5-bromoindol-1-yl)acetic acid (PubChem CID 83948120) has the molecular formula C12H10BrNO3 and a molecular weight of 296.12 g/mol. Its IUPAC name is 2-(3-acetyl-5-bromoindol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-acetyl-5-bromoindol-1-yl)acetic acid
PubChem CID83948120
Molecular FormulaC12H10BrNO3
Molecular Weight296.12 g/mol
Exact Mass294.98
IUPAC Name2-(3-acetyl-5-bromoindol-1-yl)acetic acid
SMILESCC(=O)c1cn(CC(=O)O)c2ccc(Br)cc12
InChIInChI=1S/C12H10BrNO3/c1-7(15)10-5-14(6-12(16)17)11-3-2-8(13)4-9(10)11/h2-5H,6H2,1H3,(H,16,17)
InChIKeyZGJBSUFFGWHSHE-UHFFFAOYSA-N
XLogP2.69
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-bromo-1-(2-methylprop-2-enyl)indol-3-yl]ethanone
CID 117098702
1-[5-bromo-1-(2-hydroxyethyl)indol-3-yl]ethanone
CID 83948117
1-[5-bromo-1-[(4-methylphenyl)methyl]indol-3-yl]ethanone
CID 83526142
2-[5-bromo-3-(3-hydroxypropyl)indol-1-yl]acetic acid
CID 83946733
2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetic acid
CID 130299911
2-[3-acetyl-5-(5-chloro-6-methyl-3-pyridinyl)indol-1-yl]acetic acid
CID 126643069
(2R)-2-(4-acetylpiperazin-1-yl)-2-[5-bromo-1-(carboxymethyl)indol-3-yl]acetic acid
CID 51719698
2-[3-acetyl-5-[(5-fluoro-3-pyridinyl)amino]indol-1-yl]acetic acid
CID 135182770
1-[6-bromo-1-(2-methylpropyl)indol-3-yl]ethanone
CID 169304816
2-(3-acetyl-5-methylindol-1-yl)-N-methylacetamide
CID 117098611
2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindol-1-yl]acetic acid
CID 126618348
1-(carboxymethyl)indole-3-carboxylic acid
CID 14914502

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-5-bromoindol-1-yl)acetic acid?
The IUPAC name of 2-(3-acetyl-5-bromoindol-1-yl)acetic acid (CID 83948120) is 2-(3-acetyl-5-bromoindol-1-yl)acetic acid.
What is the SMILES notation for 2-(3-acetyl-5-bromoindol-1-yl)acetic acid?
The canonical SMILES for 2-(3-acetyl-5-bromoindol-1-yl)acetic acid is CC(=O)c1cn(CC(=O)O)c2ccc(Br)cc12.
What is the InChIKey of 2-(3-acetyl-5-bromoindol-1-yl)acetic acid?
The InChIKey is ZGJBSUFFGWHSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3/c1-7(15)10-5-14(6-12(16)17)11-3-2-8(13)4-9(10)11/h2-5H,6H2,1H3,(H,16,17).
What are the key properties of 2-(3-acetyl-5-bromoindol-1-yl)acetic acid?
2-(3-acetyl-5-bromoindol-1-yl)acetic acid has a molecular weight of 296.12 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-5-bromoindol-1-yl)acetic acid is sourced from PubChem (CID 83948120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).