6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indole-3-carboxylic acid

C17H11BrClNO2 — CID 118657858

IUPAC6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c(/C=C/c2ccc(Cl)cc2)[nH]c2cc(Br)ccc12
InChIInChI=1S/C17H11BrClNO2/c18-11-4-7-13-15(9-11)20-14(16(13)17(21)22)8-3-10-1-5-12(19)6-2-10/h1-9,20H,(H,21,22)/b8-3+
InChIKeyAUTGAQNKFYIDDC-FPYGCLRLSA-N
MW376.64 g/mol
LogP5.45
Rot. Bonds3

About 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indole-3-carboxylic acid

6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indole-3-carboxylic acid (PubChem CID 118657858) has the molecular formula C17H11BrClNO2 and a molecular weight of 376.64 g/mol. Its IUPAC name is 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indole-3-carboxylic acid
PubChem CID118657858
Molecular FormulaC17H11BrClNO2
Molecular Weight376.64 g/mol
Exact Mass374.97
IUPAC Name6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c(/C=C/c2ccc(Cl)cc2)[nH]c2cc(Br)ccc12
InChIInChI=1S/C17H11BrClNO2/c18-11-4-7-13-15(9-11)20-14(16(13)17(21)22)8-3-10-1-5-12(19)6-2-10/h1-9,20H,(H,21,22)/b8-3+
InChIKeyAUTGAQNKFYIDDC-FPYGCLRLSA-N
XLogP5.45
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.64
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indole-3-carboxylic acid?
The IUPAC name of 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indole-3-carboxylic acid (CID 118657858) is 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indole-3-carboxylic acid?
The canonical SMILES for 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indole-3-carboxylic acid is O=C(O)c1c(/C=C/c2ccc(Cl)cc2)[nH]c2cc(Br)ccc12.
What is the InChIKey of 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indole-3-carboxylic acid?
The InChIKey is AUTGAQNKFYIDDC-FPYGCLRLSA-N. The full InChI is InChI=1S/C17H11BrClNO2/c18-11-4-7-13-15(9-11)20-14(16(13)17(21)22)8-3-10-1-5-12(19)6-2-10/h1-9,20H,(H,21,22)/b8-3+.
What are the key properties of 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indole-3-carboxylic acid?
6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indole-3-carboxylic acid has a molecular weight of 376.64 g/mol, XLogP of 5.45, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 118657858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).