3-(6-chloro-1H-indol-3-yl)-2-iodopropanoic acid

C11H9ClINO2 — CID 121353891

IUPAC3-(6-chloro-1H-indol-3-yl)-2-iodopropanoic acid
SMILESO=C(O)C(I)Cc1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C11H9ClINO2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3H2,(H,15,16)
InChIKeyABEUNVGCOMGKGF-UHFFFAOYSA-N
MW349.56 g/mol
LogP3.25
Rot. Bonds3

About 3-(6-chloro-1H-indol-3-yl)-2-iodopropanoic acid

3-(6-chloro-1H-indol-3-yl)-2-iodopropanoic acid (PubChem CID 121353891) has the molecular formula C11H9ClINO2 and a molecular weight of 349.56 g/mol. Its IUPAC name is 3-(6-chloro-1H-indol-3-yl)-2-iodopropanoic acid.

Molecular Properties

Compound Name3-(6-chloro-1H-indol-3-yl)-2-iodopropanoic acid
PubChem CID121353891
Molecular FormulaC11H9ClINO2
Molecular Weight349.56 g/mol
Exact Mass348.94
IUPAC Name3-(6-chloro-1H-indol-3-yl)-2-iodopropanoic acid
SMILESO=C(O)C(I)Cc1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C11H9ClINO2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3H2,(H,15,16)
InChIKeyABEUNVGCOMGKGF-UHFFFAOYSA-N
XLogP3.25
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.56
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(6-chloro-1H-indol-3-yl)propanoic acid;ethane
CID 145142461
2-(7-chloro-4-oxo-1H-quinolin-3-yl)acetic acid
CID 84700341
(2S)-2-(tert-butylamino)-1-(6-chloro-1H-indol-3-yl)-4,4-dimethylpentan-3-one
CID 177273359
3-(bromomethyl)-6-chloro-1H-indole
CID 131288743
(2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-chloro-1H-indol-3-yl)propanoic acid
CID 175064494
2-(6-chloro-1H-indol-3-yl)-2-oxoacetic acid
CID 22556709
(2R)-2-[(6-chloro-1H-indol-3-yl)methyl]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid
CID 158080302
2-[(4-chloro-2-fluorobenzoyl)amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid
CID 146075876
2-amino-2-[(6-chloro-1H-indol-3-yl)methyl]-3-oxobutanoic acid
CID 154514584
2-(6-chloro-1H-indol-3-yl)-N-(2-hydroxy-2-methylpropyl)-N-methylacetamide
CID 111543131
(2S)-2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;hydrochloride
CID 20841984
2-[[2-(6-chloro-1H-indol-3-yl)acetyl]amino]-2-(2-methylpyrazol-3-yl)acetic acid
CID 167791913

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-1H-indol-3-yl)-2-iodopropanoic acid?
The IUPAC name of 3-(6-chloro-1H-indol-3-yl)-2-iodopropanoic acid (CID 121353891) is 3-(6-chloro-1H-indol-3-yl)-2-iodopropanoic acid.
What is the SMILES notation for 3-(6-chloro-1H-indol-3-yl)-2-iodopropanoic acid?
The canonical SMILES for 3-(6-chloro-1H-indol-3-yl)-2-iodopropanoic acid is O=C(O)C(I)Cc1c[nH]c2cc(Cl)ccc12.
What is the InChIKey of 3-(6-chloro-1H-indol-3-yl)-2-iodopropanoic acid?
The InChIKey is ABEUNVGCOMGKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClINO2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3H2,(H,15,16).
What are the key properties of 3-(6-chloro-1H-indol-3-yl)-2-iodopropanoic acid?
3-(6-chloro-1H-indol-3-yl)-2-iodopropanoic acid has a molecular weight of 349.56 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-1H-indol-3-yl)-2-iodopropanoic acid is sourced from PubChem (CID 121353891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).