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

C12H10ClNO3 — CID 175397718

IUPAC2-(1-acetyl-5-chloroindol-3-yl)acetic acid
SMILESCC(=O)n1cc(CC(=O)O)c2cc(Cl)ccc21
InChIInChI=1S/C12H10ClNO3/c1-7(15)14-6-8(4-12(16)17)10-5-9(13)2-3-11(10)14/h2-3,5-6H,4H2,1H3,(H,16,17)
InChIKeyGUEREVFRNZRQCY-UHFFFAOYSA-N
MW251.67 g/mol
LogP2.58
Rot. Bonds2

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

2-(1-acetyl-5-chloroindol-3-yl)acetic acid (PubChem CID 175397718) has the molecular formula C12H10ClNO3 and a molecular weight of 251.67 g/mol. Its IUPAC name is 2-(1-acetyl-5-chloroindol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1-acetyl-5-chloroindol-3-yl)acetic acid
PubChem CID175397718
Molecular FormulaC12H10ClNO3
Molecular Weight251.67 g/mol
Exact Mass251.03
IUPAC Name2-(1-acetyl-5-chloroindol-3-yl)acetic acid
SMILESCC(=O)n1cc(CC(=O)O)c2cc(Cl)ccc21
InChIInChI=1S/C12H10ClNO3/c1-7(15)14-6-8(4-12(16)17)10-5-9(13)2-3-11(10)14/h2-3,5-6H,4H2,1H3,(H,16,17)
InChIKeyGUEREVFRNZRQCY-UHFFFAOYSA-N
XLogP2.58
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-3-hydroxyindol-1-yl)ethanone
CID 12825917
2-(5-chloro-1-cyclopentylindol-3-yl)acetic acid
CID 83785093
2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]acetic acid
CID 151859382
1-acetyl-5-chloro-N-ethyl-N-phenylindole-3-carboxamide
CID 113212614
tert-butyl 5-chloro-3-(hydroxymethyl)indole-1-carboxylate
CID 101043387
1-acetyl-5-chloro-N-[(2-methylphenyl)methyl]indole-3-carboxamide
CID 113212543
N-(4-acetamidophenyl)-1-acetyl-5-chloroindole-3-carboxamide
CID 113212650
1-acetyl-5-chloro-N-(3-methylbutyl)indole-3-carboxamide
CID 113212590
1-acetyl-5-chloro-N-(2,6-dichlorophenyl)indole-3-carboxamide
CID 113212672
1-acetyl-5-chloro-N-[(2-methoxyphenyl)methyl]indole-3-carboxamide
CID 113212552
1-[3-(hydroxymethyl)indol-1-yl]ethanone
CID 24819149
2-(1-methoxycarbonylindol-3-yl)acetic acid
CID 58375530

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetyl-5-chloroindol-3-yl)acetic acid?
The IUPAC name of 2-(1-acetyl-5-chloroindol-3-yl)acetic acid (CID 175397718) is 2-(1-acetyl-5-chloroindol-3-yl)acetic acid.
What is the SMILES notation for 2-(1-acetyl-5-chloroindol-3-yl)acetic acid?
The canonical SMILES for 2-(1-acetyl-5-chloroindol-3-yl)acetic acid is CC(=O)n1cc(CC(=O)O)c2cc(Cl)ccc21.
What is the InChIKey of 2-(1-acetyl-5-chloroindol-3-yl)acetic acid?
The InChIKey is GUEREVFRNZRQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3/c1-7(15)14-6-8(4-12(16)17)10-5-9(13)2-3-11(10)14/h2-3,5-6H,4H2,1H3,(H,16,17).
What are the key properties of 2-(1-acetyl-5-chloroindol-3-yl)acetic acid?
2-(1-acetyl-5-chloroindol-3-yl)acetic acid has a molecular weight of 251.67 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetyl-5-chloroindol-3-yl)acetic acid is sourced from PubChem (CID 175397718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).