6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-methyl-1H-indole

C17H13BrClN — CID 129127558

IUPAC6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-methyl-1H-indole
SMILESCc1cc(Br)cc2[nH]c(/C=C/c3ccc(Cl)cc3)cc12
InChIInChI=1S/C17H13BrClN/c1-11-8-13(18)9-17-16(11)10-15(20-17)7-4-12-2-5-14(19)6-3-12/h2-10,20H,1H3/b7-4+
InChIKeyXXVKXORTDCCOHX-QPJJXVBHSA-N
MW346.66 g/mol
LogP6.06
Rot. Bonds2

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

6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-methyl-1H-indole (PubChem CID 129127558) has the molecular formula C17H13BrClN and a molecular weight of 346.66 g/mol. Its IUPAC name is 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-methyl-1H-indole.

Molecular Properties

Compound Name6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-methyl-1H-indole
PubChem CID129127558
Molecular FormulaC17H13BrClN
Molecular Weight346.66 g/mol
Exact Mass344.99
IUPAC Name6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-methyl-1H-indole
SMILESCc1cc(Br)cc2[nH]c(/C=C/c3ccc(Cl)cc3)cc12
InChIInChI=1S/C17H13BrClN/c1-11-8-13(18)9-17-16(11)10-15(20-17)7-4-12-2-5-14(19)6-3-12/h2-10,20H,1H3/b7-4+
InChIKeyXXVKXORTDCCOHX-QPJJXVBHSA-N
XLogP6.06
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.66
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-methyl-1H-indole?
The IUPAC name of 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-methyl-1H-indole (CID 129127558) is 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-methyl-1H-indole.
What is the SMILES notation for 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-methyl-1H-indole?
The canonical SMILES for 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-methyl-1H-indole is Cc1cc(Br)cc2[nH]c(/C=C/c3ccc(Cl)cc3)cc12.
What is the InChIKey of 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-methyl-1H-indole?
The InChIKey is XXVKXORTDCCOHX-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H13BrClN/c1-11-8-13(18)9-17-16(11)10-15(20-17)7-4-12-2-5-14(19)6-3-12/h2-10,20H,1H3/b7-4+.
What are the key properties of 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-methyl-1H-indole?
6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-methyl-1H-indole has a molecular weight of 346.66 g/mol, XLogP of 6.06, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-methyl-1H-indole is sourced from PubChem (CID 129127558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).