5-[1-(4,6-dichloroindol-1-yl)ethyl]furan-2-carboxylic acid

C15H11Cl2NO3 — CID 103427701

IUPAC5-[1-(4,6-dichloroindol-1-yl)ethyl]furan-2-carboxylic acid
SMILESCC(c1ccc(C(=O)O)o1)n1ccc2c(Cl)cc(Cl)cc21
InChIInChI=1S/C15H11Cl2NO3/c1-8(13-2-3-14(21-13)15(19)20)18-5-4-10-11(17)6-9(16)7-12(10)18/h2-8H,1H3,(H,19,20)
InChIKeyKFALGIBXAVAURO-UHFFFAOYSA-N
MW324.16 g/mol
LogP4.85
Rot. Bonds3

About 5-[1-(4,6-dichloroindol-1-yl)ethyl]furan-2-carboxylic acid

5-[1-(4,6-dichloroindol-1-yl)ethyl]furan-2-carboxylic acid (PubChem CID 103427701) has the molecular formula C15H11Cl2NO3 and a molecular weight of 324.16 g/mol. Its IUPAC name is 5-[1-(4,6-dichloroindol-1-yl)ethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(4,6-dichloroindol-1-yl)ethyl]furan-2-carboxylic acid
PubChem CID103427701
Molecular FormulaC15H11Cl2NO3
Molecular Weight324.16 g/mol
Exact Mass323.01
IUPAC Name5-[1-(4,6-dichloroindol-1-yl)ethyl]furan-2-carboxylic acid
SMILESCC(c1ccc(C(=O)O)o1)n1ccc2c(Cl)cc(Cl)cc21
InChIInChI=1S/C15H11Cl2NO3/c1-8(13-2-3-14(21-13)15(19)20)18-5-4-10-11(17)6-9(16)7-12(10)18/h2-8H,1H3,(H,19,20)
InChIKeyKFALGIBXAVAURO-UHFFFAOYSA-N
XLogP4.85
TPSA55.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.16
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4,6-dichloroindol-1-yl)ethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-(4,6-dichloroindol-1-yl)ethyl]furan-2-carboxylic acid (CID 103427701) is 5-[1-(4,6-dichloroindol-1-yl)ethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-(4,6-dichloroindol-1-yl)ethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-(4,6-dichloroindol-1-yl)ethyl]furan-2-carboxylic acid is CC(c1ccc(C(=O)O)o1)n1ccc2c(Cl)cc(Cl)cc21.
What is the InChIKey of 5-[1-(4,6-dichloroindol-1-yl)ethyl]furan-2-carboxylic acid?
The InChIKey is KFALGIBXAVAURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2NO3/c1-8(13-2-3-14(21-13)15(19)20)18-5-4-10-11(17)6-9(16)7-12(10)18/h2-8H,1H3,(H,19,20).
What are the key properties of 5-[1-(4,6-dichloroindol-1-yl)ethyl]furan-2-carboxylic acid?
5-[1-(4,6-dichloroindol-1-yl)ethyl]furan-2-carboxylic acid has a molecular weight of 324.16 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4,6-dichloroindol-1-yl)ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 103427701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).