2-(6-bromo-2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-one

C16H8BrN3O4 — CID 135421132

IUPAC2-(6-bromo-2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-one
SMILESO=C1C(c2c(O)[nH]c3cc(Br)c([N+](=O)[O-])cc23)=Nc2ccccc21
InChIInChI=1S/C16H8BrN3O4/c17-9-6-11-8(5-12(9)20(23)24)13(16(22)19-11)14-15(21)7-3-1-2-4-10(7)18-14/h1-6,19,22H
InChIKeyFIQAVSYFYGVUJT-UHFFFAOYSA-N
MW386.16 g/mol
LogP3.86
Rot. Bonds2

About 2-(6-bromo-2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-one

2-(6-bromo-2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-one (PubChem CID 135421132) has the molecular formula C16H8BrN3O4 and a molecular weight of 386.16 g/mol. Its IUPAC name is 2-(6-bromo-2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-one.

Molecular Properties

Compound Name2-(6-bromo-2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-one
PubChem CID135421132
Molecular FormulaC16H8BrN3O4
Molecular Weight386.16 g/mol
Exact Mass384.97
IUPAC Name2-(6-bromo-2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-one
SMILESO=C1C(c2c(O)[nH]c3cc(Br)c([N+](=O)[O-])cc23)=Nc2ccccc21
InChIInChI=1S/C16H8BrN3O4/c17-9-6-11-8(5-12(9)20(23)24)13(16(22)19-11)14-15(21)7-3-1-2-4-10(7)18-14/h1-6,19,22H
InChIKeyFIQAVSYFYGVUJT-UHFFFAOYSA-N
XLogP3.86
TPSA108.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.16
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 2-(6-bromo-2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-one?
The IUPAC name of 2-(6-bromo-2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-one (CID 135421132) is 2-(6-bromo-2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-one.
What is the SMILES notation for 2-(6-bromo-2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-one?
The canonical SMILES for 2-(6-bromo-2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-one is O=C1C(c2c(O)[nH]c3cc(Br)c([N+](=O)[O-])cc23)=Nc2ccccc21.
What is the InChIKey of 2-(6-bromo-2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-one?
The InChIKey is FIQAVSYFYGVUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrN3O4/c17-9-6-11-8(5-12(9)20(23)24)13(16(22)19-11)14-15(21)7-3-1-2-4-10(7)18-14/h1-6,19,22H.
What are the key properties of 2-(6-bromo-2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-one?
2-(6-bromo-2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-one has a molecular weight of 386.16 g/mol, XLogP of 3.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-one is sourced from PubChem (CID 135421132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).