2-(5,6-dichloro-2-methyl-1H-indol-3-yl)acetic acid

C11H9Cl2NO2 — CID 12746858

IUPAC2-(5,6-dichloro-2-methyl-1H-indol-3-yl)acetic acid
SMILESCc1[nH]c2cc(Cl)c(Cl)cc2c1CC(=O)O
InChIInChI=1S/C11H9Cl2NO2/c1-5-6(3-11(15)16)7-2-8(12)9(13)4-10(7)14-5/h2,4,14H,3H2,1H3,(H,15,16)
InChIKeyLGISSURDMOOJIH-UHFFFAOYSA-N
MW258.10 g/mol
LogP3.41
Rot. Bonds2

About 2-(5,6-dichloro-2-methyl-1H-indol-3-yl)acetic acid

2-(5,6-dichloro-2-methyl-1H-indol-3-yl)acetic acid (PubChem CID 12746858) has the molecular formula C11H9Cl2NO2 and a molecular weight of 258.10 g/mol. Its IUPAC name is 2-(5,6-dichloro-2-methyl-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(5,6-dichloro-2-methyl-1H-indol-3-yl)acetic acid
PubChem CID12746858
Molecular FormulaC11H9Cl2NO2
Molecular Weight258.10 g/mol
Exact Mass257.00
IUPAC Name2-(5,6-dichloro-2-methyl-1H-indol-3-yl)acetic acid
SMILESCc1[nH]c2cc(Cl)c(Cl)cc2c1CC(=O)O
InChIInChI=1S/C11H9Cl2NO2/c1-5-6(3-11(15)16)7-2-8(12)9(13)4-10(7)14-5/h2,4,14H,3H2,1H3,(H,15,16)
InChIKeyLGISSURDMOOJIH-UHFFFAOYSA-N
XLogP3.41
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.10
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

Carprofen
CID 2581
4-Chloroindole-3-acetic acid
CID 100413
2-Methyl-1H-indole-3-acetic acid
CID 589107
(+)-Carprofen
CID 667685
2-(6-chloro-1H-indol-3-yl)acetic acid
CID 325810
5-Chloroindole-3-acetic acid
CID 150949
2-(5-chloro-2-methyl-1H-indol-3-yl)acetic acid
CID 2068157
(-)-Carprofen
CID 6997572
(1R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid
CID 7074071
(2r)-6-Chloro-2,3,4,9-Tetrahydro-1h-Carbazole-2-Carboxylic Acid
CID 73010404
6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid
CID 3148372
Carprofen Methyl Ester
CID 14049818

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dichloro-2-methyl-1H-indol-3-yl)acetic acid?
The IUPAC name of 2-(5,6-dichloro-2-methyl-1H-indol-3-yl)acetic acid (CID 12746858) is 2-(5,6-dichloro-2-methyl-1H-indol-3-yl)acetic acid.
What is the SMILES notation for 2-(5,6-dichloro-2-methyl-1H-indol-3-yl)acetic acid?
The canonical SMILES for 2-(5,6-dichloro-2-methyl-1H-indol-3-yl)acetic acid is Cc1[nH]c2cc(Cl)c(Cl)cc2c1CC(=O)O.
What is the InChIKey of 2-(5,6-dichloro-2-methyl-1H-indol-3-yl)acetic acid?
The InChIKey is LGISSURDMOOJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2NO2/c1-5-6(3-11(15)16)7-2-8(12)9(13)4-10(7)14-5/h2,4,14H,3H2,1H3,(H,15,16).
What are the key properties of 2-(5,6-dichloro-2-methyl-1H-indol-3-yl)acetic acid?
2-(5,6-dichloro-2-methyl-1H-indol-3-yl)acetic acid has a molecular weight of 258.10 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dichloro-2-methyl-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 12746858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).