3-[(3-bromoindol-1-yl)methyl]thiophene-2-carboxylic acid

C14H10BrNO2S — CID 63640736

IUPAC3-[(3-bromoindol-1-yl)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1Cn1cc(Br)c2ccccc21
InChIInChI=1S/C14H10BrNO2S/c15-11-8-16(12-4-2-1-3-10(11)12)7-9-5-6-19-13(9)14(17)18/h1-6,8H,7H2,(H,17,18)
InChIKeyQLLSTEOCYBEYKK-UHFFFAOYSA-N
MW336.21 g/mol
LogP4.21
Rot. Bonds3

About 3-[(3-bromoindol-1-yl)methyl]thiophene-2-carboxylic acid

3-[(3-bromoindol-1-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 63640736) has the molecular formula C14H10BrNO2S and a molecular weight of 336.21 g/mol. Its IUPAC name is 3-[(3-bromoindol-1-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-bromoindol-1-yl)methyl]thiophene-2-carboxylic acid
PubChem CID63640736
Molecular FormulaC14H10BrNO2S
Molecular Weight336.21 g/mol
Exact Mass334.96
IUPAC Name3-[(3-bromoindol-1-yl)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1Cn1cc(Br)c2ccccc21
InChIInChI=1S/C14H10BrNO2S/c15-11-8-16(12-4-2-1-3-10(11)12)7-9-5-6-19-13(9)14(17)18/h1-6,8H,7H2,(H,17,18)
InChIKeyQLLSTEOCYBEYKK-UHFFFAOYSA-N
XLogP4.21
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromoindol-1-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(3-bromoindol-1-yl)methyl]thiophene-2-carboxylic acid (CID 63640736) is 3-[(3-bromoindol-1-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-bromoindol-1-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3-bromoindol-1-yl)methyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1Cn1cc(Br)c2ccccc21.
What is the InChIKey of 3-[(3-bromoindol-1-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is QLLSTEOCYBEYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO2S/c15-11-8-16(12-4-2-1-3-10(11)12)7-9-5-6-19-13(9)14(17)18/h1-6,8H,7H2,(H,17,18).
What are the key properties of 3-[(3-bromoindol-1-yl)methyl]thiophene-2-carboxylic acid?
3-[(3-bromoindol-1-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 336.21 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromoindol-1-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63640736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).