(3E)-6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one

C32H40Br2N2O2 — CID 59584034

IUPAC(3E)-6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one
SMILESCCCCC(CC)CN1C(=O)/C(=C2/C(=O)N(CC(CC)CCCC)c3cc(Br)ccc32)c2ccc(Br)cc21
InChIInChI=1S/C32H40Br2N2O2/c1-5-9-11-21(7-3)19-35-27-17-23(33)13-15-25(27)29(31(35)37)30-26-16-14-24(34)18-28(26)36(32(30)38)20-22(8-4)12-10-6-2/h13-18,21-22H,5-12,19-20H2,1-4H3/b30-29+
InChIKeyHUEXOUHCCSVYLP-QVIHXGFCSA-N
MW644.49 g/mol
LogP9.25
Rot. Bonds12

About (3E)-6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one

(3E)-6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one (PubChem CID 59584034) has the molecular formula C32H40Br2N2O2 and a molecular weight of 644.49 g/mol. Its IUPAC name is (3E)-6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one.

Molecular Properties

Compound Name(3E)-6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one
PubChem CID59584034
Molecular FormulaC32H40Br2N2O2
Molecular Weight644.49 g/mol
Exact Mass642.15
IUPAC Name(3E)-6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one
SMILESCCCCC(CC)CN1C(=O)/C(=C2/C(=O)N(CC(CC)CCCC)c3cc(Br)ccc32)c2ccc(Br)cc21
InChIInChI=1S/C32H40Br2N2O2/c1-5-9-11-21(7-3)19-35-27-17-23(33)13-15-25(27)29(31(35)37)30-26-16-14-24(34)18-28(26)36(32(30)38)20-22(8-4)12-10-6-2/h13-18,21-22H,5-12,19-20H2,1-4H3/b30-29+
InChIKeyHUEXOUHCCSVYLP-QVIHXGFCSA-N
XLogP9.25
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.49
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one?
The IUPAC name of (3E)-6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one (CID 59584034) is (3E)-6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one.
What is the SMILES notation for (3E)-6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one?
The canonical SMILES for (3E)-6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one is CCCCC(CC)CN1C(=O)/C(=C2/C(=O)N(CC(CC)CCCC)c3cc(Br)ccc32)c2ccc(Br)cc21.
What is the InChIKey of (3E)-6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one?
The InChIKey is HUEXOUHCCSVYLP-QVIHXGFCSA-N. The full InChI is InChI=1S/C32H40Br2N2O2/c1-5-9-11-21(7-3)19-35-27-17-23(33)13-15-25(27)29(31(35)37)30-26-16-14-24(34)18-28(26)36(32(30)38)20-22(8-4)12-10-6-2/h13-18,21-22H,5-12,19-20H2,1-4H3/b30-29+.
What are the key properties of (3E)-6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one?
(3E)-6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one has a molecular weight of 644.49 g/mol, XLogP of 9.25, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one is sourced from PubChem (CID 59584034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).