[4-[(E)-2-[7-bromo-2-(5-bromo-1H-indol-3-yl)quinolin-4-yl]ethenyl]phenyl]methanamine

C26H19Br2N3 — CID 18729646

IUPAC[4-[(E)-2-[7-bromo-2-(5-bromo-1H-indol-3-yl)quinolin-4-yl]ethenyl]phenyl]methanamine
SMILESNCc1ccc(/C=C/c2cc(-c3c[nH]c4ccc(Br)cc34)nc3cc(Br)ccc23)cc1
InChIInChI=1S/C26H19Br2N3/c27-19-8-10-24-22(12-19)23(15-30-24)25-11-18(21-9-7-20(28)13-26(21)31-25)6-5-16-1-3-17(14-29)4-2-16/h1-13,15,30H,14,29H2/b6-5+
InChIKeyPKVZQFOWHKECKX-AATRIKPKSA-N
MW533.27 g/mol
LogP7.54
Rot. Bonds4

About [4-[(E)-2-[7-bromo-2-(5-bromo-1H-indol-3-yl)quinolin-4-yl]ethenyl]phenyl]methanamine

[4-[(E)-2-[7-bromo-2-(5-bromo-1H-indol-3-yl)quinolin-4-yl]ethenyl]phenyl]methanamine (PubChem CID 18729646) has the molecular formula C26H19Br2N3 and a molecular weight of 533.27 g/mol. Its IUPAC name is [4-[(E)-2-[7-bromo-2-(5-bromo-1H-indol-3-yl)quinolin-4-yl]ethenyl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[(E)-2-[7-bromo-2-(5-bromo-1H-indol-3-yl)quinolin-4-yl]ethenyl]phenyl]methanamine
PubChem CID18729646
Molecular FormulaC26H19Br2N3
Molecular Weight533.27 g/mol
Exact Mass530.99
IUPAC Name[4-[(E)-2-[7-bromo-2-(5-bromo-1H-indol-3-yl)quinolin-4-yl]ethenyl]phenyl]methanamine
SMILESNCc1ccc(/C=C/c2cc(-c3c[nH]c4ccc(Br)cc34)nc3cc(Br)ccc23)cc1
InChIInChI=1S/C26H19Br2N3/c27-19-8-10-24-22(12-19)23(15-30-24)25-11-18(21-9-7-20(28)13-26(21)31-25)6-5-16-1-3-17(14-29)4-2-16/h1-13,15,30H,14,29H2/b6-5+
InChIKeyPKVZQFOWHKECKX-AATRIKPKSA-N
XLogP7.54
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.27
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-[7-bromo-2-(5-bromo-1H-indol-3-yl)quinolin-4-yl]ethenyl]phenyl]methanamine?
The IUPAC name of [4-[(E)-2-[7-bromo-2-(5-bromo-1H-indol-3-yl)quinolin-4-yl]ethenyl]phenyl]methanamine (CID 18729646) is [4-[(E)-2-[7-bromo-2-(5-bromo-1H-indol-3-yl)quinolin-4-yl]ethenyl]phenyl]methanamine.
What is the SMILES notation for [4-[(E)-2-[7-bromo-2-(5-bromo-1H-indol-3-yl)quinolin-4-yl]ethenyl]phenyl]methanamine?
The canonical SMILES for [4-[(E)-2-[7-bromo-2-(5-bromo-1H-indol-3-yl)quinolin-4-yl]ethenyl]phenyl]methanamine is NCc1ccc(/C=C/c2cc(-c3c[nH]c4ccc(Br)cc34)nc3cc(Br)ccc23)cc1.
What is the InChIKey of [4-[(E)-2-[7-bromo-2-(5-bromo-1H-indol-3-yl)quinolin-4-yl]ethenyl]phenyl]methanamine?
The InChIKey is PKVZQFOWHKECKX-AATRIKPKSA-N. The full InChI is InChI=1S/C26H19Br2N3/c27-19-8-10-24-22(12-19)23(15-30-24)25-11-18(21-9-7-20(28)13-26(21)31-25)6-5-16-1-3-17(14-29)4-2-16/h1-13,15,30H,14,29H2/b6-5+.
What are the key properties of [4-[(E)-2-[7-bromo-2-(5-bromo-1H-indol-3-yl)quinolin-4-yl]ethenyl]phenyl]methanamine?
[4-[(E)-2-[7-bromo-2-(5-bromo-1H-indol-3-yl)quinolin-4-yl]ethenyl]phenyl]methanamine has a molecular weight of 533.27 g/mol, XLogP of 7.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-[7-bromo-2-(5-bromo-1H-indol-3-yl)quinolin-4-yl]ethenyl]phenyl]methanamine is sourced from PubChem (CID 18729646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).