5-bromo-3-(thian-3-yl)-1H-indole-7-carboxylic acid

C14H14BrNO2S — CID 123162175

IUPAC5-bromo-3-(thian-3-yl)-1H-indole-7-carboxylic acid
SMILESO=C(O)c1cc(Br)cc2c(C3CCCSC3)c[nH]c12
InChIInChI=1S/C14H14BrNO2S/c15-9-4-10-12(8-2-1-3-19-7-8)6-16-13(10)11(5-9)14(17)18/h4-6,8,16H,1-3,7H2,(H,17,18)
InChIKeyCRQZHFVCNAOQSS-UHFFFAOYSA-N
MW340.24 g/mol
LogP4.24
Rot. Bonds2

About 5-bromo-3-(thian-3-yl)-1H-indole-7-carboxylic acid

5-bromo-3-(thian-3-yl)-1H-indole-7-carboxylic acid (PubChem CID 123162175) has the molecular formula C14H14BrNO2S and a molecular weight of 340.24 g/mol. Its IUPAC name is 5-bromo-3-(thian-3-yl)-1H-indole-7-carboxylic acid.

Molecular Properties

Compound Name5-bromo-3-(thian-3-yl)-1H-indole-7-carboxylic acid
PubChem CID123162175
Molecular FormulaC14H14BrNO2S
Molecular Weight340.24 g/mol
Exact Mass338.99
IUPAC Name5-bromo-3-(thian-3-yl)-1H-indole-7-carboxylic acid
SMILESO=C(O)c1cc(Br)cc2c(C3CCCSC3)c[nH]c12
InChIInChI=1S/C14H14BrNO2S/c15-9-4-10-12(8-2-1-3-19-7-8)6-16-13(10)11(5-9)14(17)18/h4-6,8,16H,1-3,7H2,(H,17,18)
InChIKeyCRQZHFVCNAOQSS-UHFFFAOYSA-N
XLogP4.24
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(thian-3-yl)-1H-indole-7-carboxylic acid?
The IUPAC name of 5-bromo-3-(thian-3-yl)-1H-indole-7-carboxylic acid (CID 123162175) is 5-bromo-3-(thian-3-yl)-1H-indole-7-carboxylic acid.
What is the SMILES notation for 5-bromo-3-(thian-3-yl)-1H-indole-7-carboxylic acid?
The canonical SMILES for 5-bromo-3-(thian-3-yl)-1H-indole-7-carboxylic acid is O=C(O)c1cc(Br)cc2c(C3CCCSC3)c[nH]c12.
What is the InChIKey of 5-bromo-3-(thian-3-yl)-1H-indole-7-carboxylic acid?
The InChIKey is CRQZHFVCNAOQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2S/c15-9-4-10-12(8-2-1-3-19-7-8)6-16-13(10)11(5-9)14(17)18/h4-6,8,16H,1-3,7H2,(H,17,18).
What are the key properties of 5-bromo-3-(thian-3-yl)-1H-indole-7-carboxylic acid?
5-bromo-3-(thian-3-yl)-1H-indole-7-carboxylic acid has a molecular weight of 340.24 g/mol, XLogP of 4.24, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(thian-3-yl)-1H-indole-7-carboxylic acid is sourced from PubChem (CID 123162175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).