(E)-5-bromo-2-(5-bromo-1H-indol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methoxy]indol-3-imine

C24H14Br2F3N3O — CID 136934840

IUPAC(E)-5-bromo-2-(5-bromo-1H-indol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methoxy]indol-3-imine
SMILESFC(F)(F)c1ccc(CO/N=C2/C(c3c[nH]c4ccc(Br)cc34)=Nc3ccc(Br)cc32)cc1
InChIInChI=1S/C24H14Br2F3N3O/c25-15-5-7-20-17(9-15)19(11-30-20)22-23(18-10-16(26)6-8-21(18)31-22)32-33-12-13-1-3-14(4-2-13)24(27,28)29/h1-11,30H,12H2/b32-23+
InChIKeyDSBZRDHQXPSQMO-AWSUPERCSA-N
MW577.20 g/mol
LogP7.77
Rot. Bonds4

About (E)-5-bromo-2-(5-bromo-1H-indol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methoxy]indol-3-imine

(E)-5-bromo-2-(5-bromo-1H-indol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methoxy]indol-3-imine (PubChem CID 136934840) has the molecular formula C24H14Br2F3N3O and a molecular weight of 577.20 g/mol. Its IUPAC name is (E)-5-bromo-2-(5-bromo-1H-indol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methoxy]indol-3-imine.

Molecular Properties

Compound Name(E)-5-bromo-2-(5-bromo-1H-indol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methoxy]indol-3-imine
PubChem CID136934840
Molecular FormulaC24H14Br2F3N3O
Molecular Weight577.20 g/mol
Exact Mass574.95
IUPAC Name(E)-5-bromo-2-(5-bromo-1H-indol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methoxy]indol-3-imine
SMILESFC(F)(F)c1ccc(CO/N=C2/C(c3c[nH]c4ccc(Br)cc34)=Nc3ccc(Br)cc32)cc1
InChIInChI=1S/C24H14Br2F3N3O/c25-15-5-7-20-17(9-15)19(11-30-20)22-23(18-10-16(26)6-8-21(18)31-22)32-33-12-13-1-3-14(4-2-13)24(27,28)29/h1-11,30H,12H2/b32-23+
InChIKeyDSBZRDHQXPSQMO-AWSUPERCSA-N
XLogP7.77
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.20
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_imine_A(9)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5-bromo-2-(5-bromo-1H-indol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methoxy]indol-3-imine?
The IUPAC name of (E)-5-bromo-2-(5-bromo-1H-indol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methoxy]indol-3-imine (CID 136934840) is (E)-5-bromo-2-(5-bromo-1H-indol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methoxy]indol-3-imine.
What is the SMILES notation for (E)-5-bromo-2-(5-bromo-1H-indol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methoxy]indol-3-imine?
The canonical SMILES for (E)-5-bromo-2-(5-bromo-1H-indol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methoxy]indol-3-imine is FC(F)(F)c1ccc(CO/N=C2/C(c3c[nH]c4ccc(Br)cc34)=Nc3ccc(Br)cc32)cc1.
What is the InChIKey of (E)-5-bromo-2-(5-bromo-1H-indol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methoxy]indol-3-imine?
The InChIKey is DSBZRDHQXPSQMO-AWSUPERCSA-N. The full InChI is InChI=1S/C24H14Br2F3N3O/c25-15-5-7-20-17(9-15)19(11-30-20)22-23(18-10-16(26)6-8-21(18)31-22)32-33-12-13-1-3-14(4-2-13)24(27,28)29/h1-11,30H,12H2/b32-23+.
What are the key properties of (E)-5-bromo-2-(5-bromo-1H-indol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methoxy]indol-3-imine?
(E)-5-bromo-2-(5-bromo-1H-indol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methoxy]indol-3-imine has a molecular weight of 577.20 g/mol, XLogP of 7.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-bromo-2-(5-bromo-1H-indol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methoxy]indol-3-imine is sourced from PubChem (CID 136934840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).