1,2-bis(5-bromo-1H-indol-3-yl)ethane-1,2-dione

C18H10Br2N2O2 — CID 69439956

IUPAC1,2-bis(5-bromo-1H-indol-3-yl)ethane-1,2-dione
SMILESO=C(C(=O)c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C18H10Br2N2O2/c19-9-1-3-15-11(5-9)13(7-21-15)17(23)18(24)14-8-22-16-4-2-10(20)6-12(14)16/h1-8,21-22H
InChIKeyGIKYNHGADJJHMQ-UHFFFAOYSA-N
MW446.10 g/mol
LogP5.24
Rot. Bonds3

About 1,2-bis(5-bromo-1H-indol-3-yl)ethane-1,2-dione

1,2-bis(5-bromo-1H-indol-3-yl)ethane-1,2-dione (PubChem CID 69439956) has the molecular formula C18H10Br2N2O2 and a molecular weight of 446.10 g/mol. Its IUPAC name is 1,2-bis(5-bromo-1H-indol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1,2-bis(5-bromo-1H-indol-3-yl)ethane-1,2-dione
PubChem CID69439956
Molecular FormulaC18H10Br2N2O2
Molecular Weight446.10 g/mol
Exact Mass443.91
IUPAC Name1,2-bis(5-bromo-1H-indol-3-yl)ethane-1,2-dione
SMILESO=C(C(=O)c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C18H10Br2N2O2/c19-9-1-3-15-11(5-9)13(7-21-15)17(23)18(24)14-8-22-16-4-2-10(20)6-12(14)16/h1-8,21-22H
InChIKeyGIKYNHGADJJHMQ-UHFFFAOYSA-N
XLogP5.24
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.10
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

5-bromo-1H-indole-3-carbohydrazide
CID 156904296
5-bromo-N-methyl-1H-indole-3-carboxamide
CID 142746507
5-bromo-N,N-dimethyl-1H-indole-3-carboxamide
CID 22934720
1-(5-bromo-1H-indol-3-yl)prop-2-en-1-one
CID 103522496
2-(5-bromo-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)-2-oxoacetic acid
CID 161121014
6-bromo-4-oxo-1H-quinoline-3-carbonyl chloride
CID 172682995
2-(5-bromo-1H-indole-3-carbonyl)benzoic acid
CID 43329854
5-(5-bromo-1H-indol-3-yl)-5-oxopentanoic acid
CID 43329853
(5-bromo-1H-indol-3-yl)-cyclopentylmethanone
CID 43162090
5-bromo-N-cyclopentyl-1H-indole-3-carboxamide
CID 172654540
(3E)-5-bromo-N-hydroxy-1H-indole-3-carboximidoyl chloride
CID 137028258
(5-bromo-1H-indol-3-yl)-cycloheptylmethanone
CID 63491644

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(5-bromo-1H-indol-3-yl)ethane-1,2-dione?
The IUPAC name of 1,2-bis(5-bromo-1H-indol-3-yl)ethane-1,2-dione (CID 69439956) is 1,2-bis(5-bromo-1H-indol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1,2-bis(5-bromo-1H-indol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1,2-bis(5-bromo-1H-indol-3-yl)ethane-1,2-dione is O=C(C(=O)c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of 1,2-bis(5-bromo-1H-indol-3-yl)ethane-1,2-dione?
The InChIKey is GIKYNHGADJJHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Br2N2O2/c19-9-1-3-15-11(5-9)13(7-21-15)17(23)18(24)14-8-22-16-4-2-10(20)6-12(14)16/h1-8,21-22H.
What are the key properties of 1,2-bis(5-bromo-1H-indol-3-yl)ethane-1,2-dione?
1,2-bis(5-bromo-1H-indol-3-yl)ethane-1,2-dione has a molecular weight of 446.10 g/mol, XLogP of 5.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(5-bromo-1H-indol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 69439956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).