4-chloro-1-(2-methoxyethyl)indole-2-carboxylic acid

C12H12ClNO3 — CID 175352139

IUPAC4-chloro-1-(2-methoxyethyl)indole-2-carboxylic acid
SMILESCOCCn1c(C(=O)O)cc2c(Cl)cccc21
InChIInChI=1S/C12H12ClNO3/c1-17-6-5-14-10-4-2-3-9(13)8(10)7-11(14)12(15)16/h2-4,7H,5-6H2,1H3,(H,15,16)
InChIKeyCXWIBRFMXPZGTK-UHFFFAOYSA-N
MW253.69 g/mol
LogP2.64
Rot. Bonds4

About 4-chloro-1-(2-methoxyethyl)indole-2-carboxylic acid

4-chloro-1-(2-methoxyethyl)indole-2-carboxylic acid (PubChem CID 175352139) has the molecular formula C12H12ClNO3 and a molecular weight of 253.69 g/mol. Its IUPAC name is 4-chloro-1-(2-methoxyethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-(2-methoxyethyl)indole-2-carboxylic acid
PubChem CID175352139
Molecular FormulaC12H12ClNO3
Molecular Weight253.69 g/mol
Exact Mass253.05
IUPAC Name4-chloro-1-(2-methoxyethyl)indole-2-carboxylic acid
SMILESCOCCn1c(C(=O)O)cc2c(Cl)cccc21
InChIInChI=1S/C12H12ClNO3/c1-17-6-5-14-10-4-2-3-9(13)8(10)7-11(14)12(15)16/h2-4,7H,5-6H2,1H3,(H,15,16)
InChIKeyCXWIBRFMXPZGTK-UHFFFAOYSA-N
XLogP2.64
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2-methoxyethyl)indole-2-carboxylic acid?
The IUPAC name of 4-chloro-1-(2-methoxyethyl)indole-2-carboxylic acid (CID 175352139) is 4-chloro-1-(2-methoxyethyl)indole-2-carboxylic acid.
What is the SMILES notation for 4-chloro-1-(2-methoxyethyl)indole-2-carboxylic acid?
The canonical SMILES for 4-chloro-1-(2-methoxyethyl)indole-2-carboxylic acid is COCCn1c(C(=O)O)cc2c(Cl)cccc21.
What is the InChIKey of 4-chloro-1-(2-methoxyethyl)indole-2-carboxylic acid?
The InChIKey is CXWIBRFMXPZGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-17-6-5-14-10-4-2-3-9(13)8(10)7-11(14)12(15)16/h2-4,7H,5-6H2,1H3,(H,15,16).
What are the key properties of 4-chloro-1-(2-methoxyethyl)indole-2-carboxylic acid?
4-chloro-1-(2-methoxyethyl)indole-2-carboxylic acid has a molecular weight of 253.69 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2-methoxyethyl)indole-2-carboxylic acid is sourced from PubChem (CID 175352139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).