5-[(4,6-dichloroindol-1-yl)methyl]thiophene-2-carboxylic acid

C14H9Cl2NO2S — CID 103427747

IUPAC5-[(4,6-dichloroindol-1-yl)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(Cn2ccc3c(Cl)cc(Cl)cc32)s1
InChIInChI=1S/C14H9Cl2NO2S/c15-8-5-11(16)10-3-4-17(12(10)6-8)7-9-1-2-13(20-9)14(18)19/h1-6H,7H2,(H,18,19)
InChIKeyXGTPVTXHQDYYLL-UHFFFAOYSA-N
MW326.20 g/mol
LogP4.76
Rot. Bonds3

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

5-[(4,6-dichloroindol-1-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 103427747) has the molecular formula C14H9Cl2NO2S and a molecular weight of 326.20 g/mol. Its IUPAC name is 5-[(4,6-dichloroindol-1-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4,6-dichloroindol-1-yl)methyl]thiophene-2-carboxylic acid
PubChem CID103427747
Molecular FormulaC14H9Cl2NO2S
Molecular Weight326.20 g/mol
Exact Mass324.97
IUPAC Name5-[(4,6-dichloroindol-1-yl)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(Cn2ccc3c(Cl)cc(Cl)cc32)s1
InChIInChI=1S/C14H9Cl2NO2S/c15-8-5-11(16)10-3-4-17(12(10)6-8)7-9-1-2-13(20-9)14(18)19/h1-6H,7H2,(H,18,19)
InChIKeyXGTPVTXHQDYYLL-UHFFFAOYSA-N
XLogP4.76
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,6-dichloroindol-1-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(4,6-dichloroindol-1-yl)methyl]thiophene-2-carboxylic acid (CID 103427747) is 5-[(4,6-dichloroindol-1-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(4,6-dichloroindol-1-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(4,6-dichloroindol-1-yl)methyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(Cn2ccc3c(Cl)cc(Cl)cc32)s1.
What is the InChIKey of 5-[(4,6-dichloroindol-1-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is XGTPVTXHQDYYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2NO2S/c15-8-5-11(16)10-3-4-17(12(10)6-8)7-9-1-2-13(20-9)14(18)19/h1-6H,7H2,(H,18,19).
What are the key properties of 5-[(4,6-dichloroindol-1-yl)methyl]thiophene-2-carboxylic acid?
5-[(4,6-dichloroindol-1-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 326.20 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,6-dichloroindol-1-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103427747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).