5-bromo-1-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]indole-2,3-dione

C13H12BrN3O2 — CID 175639476

IUPAC5-bromo-1-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]indole-2,3-dione
SMILESN/C=C\C=C(/N)CN1C(=O)C(=O)c2cc(Br)ccc21
InChIInChI=1S/C13H12BrN3O2/c14-8-3-4-11-10(6-8)12(18)13(19)17(11)7-9(16)2-1-5-15/h1-6H,7,15-16H2/b5-1-,9-2-
InChIKeyXPBUTTMAAVVGIM-UOJIIDGPSA-N
MW322.16 g/mol
LogP1.29
Rot. Bonds3

About 5-bromo-1-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]indole-2,3-dione

5-bromo-1-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]indole-2,3-dione (PubChem CID 175639476) has the molecular formula C13H12BrN3O2 and a molecular weight of 322.16 g/mol. Its IUPAC name is 5-bromo-1-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-1-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]indole-2,3-dione
PubChem CID175639476
Molecular FormulaC13H12BrN3O2
Molecular Weight322.16 g/mol
Exact Mass321.01
IUPAC Name5-bromo-1-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]indole-2,3-dione
SMILESN/C=C\C=C(/N)CN1C(=O)C(=O)c2cc(Br)ccc21
InChIInChI=1S/C13H12BrN3O2/c14-8-3-4-11-10(6-8)12(18)13(19)17(11)7-9(16)2-1-5-15/h1-6H,7,15-16H2/b5-1-,9-2-
InChIKeyXPBUTTMAAVVGIM-UOJIIDGPSA-N
XLogP1.29
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]indole-2,3-dione?
The IUPAC name of 5-bromo-1-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]indole-2,3-dione (CID 175639476) is 5-bromo-1-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]indole-2,3-dione.
What is the SMILES notation for 5-bromo-1-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]indole-2,3-dione?
The canonical SMILES for 5-bromo-1-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]indole-2,3-dione is N/C=C\C=C(/N)CN1C(=O)C(=O)c2cc(Br)ccc21.
What is the InChIKey of 5-bromo-1-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]indole-2,3-dione?
The InChIKey is XPBUTTMAAVVGIM-UOJIIDGPSA-N. The full InChI is InChI=1S/C13H12BrN3O2/c14-8-3-4-11-10(6-8)12(18)13(19)17(11)7-9(16)2-1-5-15/h1-6H,7,15-16H2/b5-1-,9-2-.
What are the key properties of 5-bromo-1-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]indole-2,3-dione?
5-bromo-1-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]indole-2,3-dione has a molecular weight of 322.16 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]indole-2,3-dione is sourced from PubChem (CID 175639476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).