2-[[(2-hydroxy-1H-indol-3-yl)diazenyl]methylidene]-5,5-dimethylcyclohexane-1,3-dione

C17H17N3O3 — CID 5200919

IUPAC2-[[(2-hydroxy-1H-indol-3-yl)diazenyl]methylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(=C/N=N/c2c(O)[nH]c3ccccc23)C(=O)C1
InChIInChI=1S/C17H17N3O3/c1-17(2)7-13(21)11(14(22)8-17)9-18-20-15-10-5-3-4-6-12(10)19-16(15)23/h3-6,9,19,23H,7-8H2,1-2H3/b20-18+
InChIKeyMMYVLTBKZCWGGO-CZIZESTLSA-N
MW311.34 g/mol
LogP3.80
Rot. Bonds2

About 2-[[(2-hydroxy-1H-indol-3-yl)diazenyl]methylidene]-5,5-dimethylcyclohexane-1,3-dione

2-[[(2-hydroxy-1H-indol-3-yl)diazenyl]methylidene]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 5200919) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-[[(2-hydroxy-1H-indol-3-yl)diazenyl]methylidene]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[[(2-hydroxy-1H-indol-3-yl)diazenyl]methylidene]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID5200919
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name2-[[(2-hydroxy-1H-indol-3-yl)diazenyl]methylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(=C/N=N/c2c(O)[nH]c3ccccc23)C(=O)C1
InChIInChI=1S/C17H17N3O3/c1-17(2)7-13(21)11(14(22)8-17)9-18-20-15-10-5-3-4-6-12(10)19-16(15)23/h3-6,9,19,23H,7-8H2,1-2H3/b20-18+
InChIKeyMMYVLTBKZCWGGO-CZIZESTLSA-N
XLogP3.80
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2-hydroxy-1H-indol-3-yl)diazenyl]methylidene]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[[(2-hydroxy-1H-indol-3-yl)diazenyl]methylidene]-5,5-dimethylcyclohexane-1,3-dione (CID 5200919) is 2-[[(2-hydroxy-1H-indol-3-yl)diazenyl]methylidene]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[[(2-hydroxy-1H-indol-3-yl)diazenyl]methylidene]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[[(2-hydroxy-1H-indol-3-yl)diazenyl]methylidene]-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(=C/N=N/c2c(O)[nH]c3ccccc23)C(=O)C1.
What is the InChIKey of 2-[[(2-hydroxy-1H-indol-3-yl)diazenyl]methylidene]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is MMYVLTBKZCWGGO-CZIZESTLSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-17(2)7-13(21)11(14(22)8-17)9-18-20-15-10-5-3-4-6-12(10)19-16(15)23/h3-6,9,19,23H,7-8H2,1-2H3/b20-18+.
What are the key properties of 2-[[(2-hydroxy-1H-indol-3-yl)diazenyl]methylidene]-5,5-dimethylcyclohexane-1,3-dione?
2-[[(2-hydroxy-1H-indol-3-yl)diazenyl]methylidene]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 311.34 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-hydroxy-1H-indol-3-yl)diazenyl]methylidene]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 5200919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).