5-[(E)-2-(6-bromo-1H-indol-2-yl)ethenyl]-2-chlorophenol

C16H11BrClNO — CID 129125365

IUPAC5-[(E)-2-(6-bromo-1H-indol-2-yl)ethenyl]-2-chlorophenol
SMILESOc1cc(/C=C/c2cc3ccc(Br)cc3[nH]2)ccc1Cl
InChIInChI=1S/C16H11BrClNO/c17-12-4-3-11-8-13(19-15(11)9-12)5-1-10-2-6-14(18)16(20)7-10/h1-9,19-20H/b5-1+
InChIKeyWLSMPNNYXJBSRL-ORCRQEGFSA-N
MW348.63 g/mol
LogP5.46
Rot. Bonds2

About 5-[(E)-2-(6-bromo-1H-indol-2-yl)ethenyl]-2-chlorophenol

5-[(E)-2-(6-bromo-1H-indol-2-yl)ethenyl]-2-chlorophenol (PubChem CID 129125365) has the molecular formula C16H11BrClNO and a molecular weight of 348.63 g/mol. Its IUPAC name is 5-[(E)-2-(6-bromo-1H-indol-2-yl)ethenyl]-2-chlorophenol.

Molecular Properties

Compound Name5-[(E)-2-(6-bromo-1H-indol-2-yl)ethenyl]-2-chlorophenol
PubChem CID129125365
Molecular FormulaC16H11BrClNO
Molecular Weight348.63 g/mol
Exact Mass346.97
IUPAC Name5-[(E)-2-(6-bromo-1H-indol-2-yl)ethenyl]-2-chlorophenol
SMILESOc1cc(/C=C/c2cc3ccc(Br)cc3[nH]2)ccc1Cl
InChIInChI=1S/C16H11BrClNO/c17-12-4-3-11-8-13(19-15(11)9-12)5-1-10-2-6-14(18)16(20)7-10/h1-9,19-20H/b5-1+
InChIKeyWLSMPNNYXJBSRL-ORCRQEGFSA-N
XLogP5.46
TPSA36.02 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.63
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(6-bromo-1H-indol-2-yl)ethenyl]-2-chlorophenol?
The IUPAC name of 5-[(E)-2-(6-bromo-1H-indol-2-yl)ethenyl]-2-chlorophenol (CID 129125365) is 5-[(E)-2-(6-bromo-1H-indol-2-yl)ethenyl]-2-chlorophenol.
What is the SMILES notation for 5-[(E)-2-(6-bromo-1H-indol-2-yl)ethenyl]-2-chlorophenol?
The canonical SMILES for 5-[(E)-2-(6-bromo-1H-indol-2-yl)ethenyl]-2-chlorophenol is Oc1cc(/C=C/c2cc3ccc(Br)cc3[nH]2)ccc1Cl.
What is the InChIKey of 5-[(E)-2-(6-bromo-1H-indol-2-yl)ethenyl]-2-chlorophenol?
The InChIKey is WLSMPNNYXJBSRL-ORCRQEGFSA-N. The full InChI is InChI=1S/C16H11BrClNO/c17-12-4-3-11-8-13(19-15(11)9-12)5-1-10-2-6-14(18)16(20)7-10/h1-9,19-20H/b5-1+.
What are the key properties of 5-[(E)-2-(6-bromo-1H-indol-2-yl)ethenyl]-2-chlorophenol?
5-[(E)-2-(6-bromo-1H-indol-2-yl)ethenyl]-2-chlorophenol has a molecular weight of 348.63 g/mol, XLogP of 5.46, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(6-bromo-1H-indol-2-yl)ethenyl]-2-chlorophenol is sourced from PubChem (CID 129125365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).