2-(3-acetyloxy-5-bromo-4-chloroindol-1-yl)acetic acid

C12H9BrClNO4 — CID 175106393

IUPAC2-(3-acetyloxy-5-bromo-4-chloroindol-1-yl)acetic acid
SMILESCC(=O)Oc1cn(CC(=O)O)c2ccc(Br)c(Cl)c12
InChIInChI=1S/C12H9BrClNO4/c1-6(16)19-9-4-15(5-10(17)18)8-3-2-7(13)12(14)11(8)9/h2-4H,5H2,1H3,(H,17,18)
InChIKeyUJNDYMOQSHYOLZ-UHFFFAOYSA-N
MW346.56 g/mol
LogP3.07
Rot. Bonds3

About 2-(3-acetyloxy-5-bromo-4-chloroindol-1-yl)acetic acid

2-(3-acetyloxy-5-bromo-4-chloroindol-1-yl)acetic acid (PubChem CID 175106393) has the molecular formula C12H9BrClNO4 and a molecular weight of 346.56 g/mol. Its IUPAC name is 2-(3-acetyloxy-5-bromo-4-chloroindol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-acetyloxy-5-bromo-4-chloroindol-1-yl)acetic acid
PubChem CID175106393
Molecular FormulaC12H9BrClNO4
Molecular Weight346.56 g/mol
Exact Mass344.94
IUPAC Name2-(3-acetyloxy-5-bromo-4-chloroindol-1-yl)acetic acid
SMILESCC(=O)Oc1cn(CC(=O)O)c2ccc(Br)c(Cl)c12
InChIInChI=1S/C12H9BrClNO4/c1-6(16)19-9-4-15(5-10(17)18)8-3-2-7(13)12(14)11(8)9/h2-4H,5H2,1H3,(H,17,18)
InChIKeyUJNDYMOQSHYOLZ-UHFFFAOYSA-N
XLogP3.07
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.56
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyloxy-5-bromo-4-chloroindol-1-yl)acetic acid?
The IUPAC name of 2-(3-acetyloxy-5-bromo-4-chloroindol-1-yl)acetic acid (CID 175106393) is 2-(3-acetyloxy-5-bromo-4-chloroindol-1-yl)acetic acid.
What is the SMILES notation for 2-(3-acetyloxy-5-bromo-4-chloroindol-1-yl)acetic acid?
The canonical SMILES for 2-(3-acetyloxy-5-bromo-4-chloroindol-1-yl)acetic acid is CC(=O)Oc1cn(CC(=O)O)c2ccc(Br)c(Cl)c12.
What is the InChIKey of 2-(3-acetyloxy-5-bromo-4-chloroindol-1-yl)acetic acid?
The InChIKey is UJNDYMOQSHYOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNO4/c1-6(16)19-9-4-15(5-10(17)18)8-3-2-7(13)12(14)11(8)9/h2-4H,5H2,1H3,(H,17,18).
What are the key properties of 2-(3-acetyloxy-5-bromo-4-chloroindol-1-yl)acetic acid?
2-(3-acetyloxy-5-bromo-4-chloroindol-1-yl)acetic acid has a molecular weight of 346.56 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyloxy-5-bromo-4-chloroindol-1-yl)acetic acid is sourced from PubChem (CID 175106393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).