4-hydroxy-6-[2-(1,3,3-trimethyl-1H-indol-1-ium-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one

C19H20NO2+ — CID 102138335

IUPAC4-hydroxy-6-[2-(1,3,3-trimethyl-1H-indol-1-ium-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one
SMILESC[NH+]1C(=CC=C2C=C(O)C=CC2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C19H19NO2/c1-19(2)15-6-4-5-7-16(15)20(3)18(19)11-8-13-12-14(21)9-10-17(13)22/h4-12,21H,1-3H3/p+1
InChIKeyBYSAZWICZOANEX-UHFFFAOYSA-O
MW294.37 g/mol
LogP2.52
Rot. Bonds1

About 4-hydroxy-6-[2-(1,3,3-trimethyl-1H-indol-1-ium-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one

4-hydroxy-6-[2-(1,3,3-trimethyl-1H-indol-1-ium-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one (PubChem CID 102138335) has the molecular formula C19H20NO2+ and a molecular weight of 294.37 g/mol. Its IUPAC name is 4-hydroxy-6-[2-(1,3,3-trimethyl-1H-indol-1-ium-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-hydroxy-6-[2-(1,3,3-trimethyl-1H-indol-1-ium-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one
PubChem CID102138335
Molecular FormulaC19H20NO2+
Molecular Weight294.37 g/mol
Exact Mass294.15
IUPAC Name4-hydroxy-6-[2-(1,3,3-trimethyl-1H-indol-1-ium-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one
SMILESC[NH+]1C(=CC=C2C=C(O)C=CC2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C19H19NO2/c1-19(2)15-6-4-5-7-16(15)20(3)18(19)11-8-13-12-14(21)9-10-17(13)22/h4-12,21H,1-3H3/p+1
InChIKeyBYSAZWICZOANEX-UHFFFAOYSA-O
XLogP2.52
TPSA41.74 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-[2-(1,3,3-trimethyl-1H-indol-1-ium-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one?
The IUPAC name of 4-hydroxy-6-[2-(1,3,3-trimethyl-1H-indol-1-ium-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one (CID 102138335) is 4-hydroxy-6-[2-(1,3,3-trimethyl-1H-indol-1-ium-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-hydroxy-6-[2-(1,3,3-trimethyl-1H-indol-1-ium-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-hydroxy-6-[2-(1,3,3-trimethyl-1H-indol-1-ium-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one is C[NH+]1C(=CC=C2C=C(O)C=CC2=O)C(C)(C)c2ccccc21.
What is the InChIKey of 4-hydroxy-6-[2-(1,3,3-trimethyl-1H-indol-1-ium-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one?
The InChIKey is BYSAZWICZOANEX-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19NO2/c1-19(2)15-6-4-5-7-16(15)20(3)18(19)11-8-13-12-14(21)9-10-17(13)22/h4-12,21H,1-3H3/p+1.
What are the key properties of 4-hydroxy-6-[2-(1,3,3-trimethyl-1H-indol-1-ium-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one?
4-hydroxy-6-[2-(1,3,3-trimethyl-1H-indol-1-ium-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one has a molecular weight of 294.37 g/mol, XLogP of 2.52, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-[2-(1,3,3-trimethyl-1H-indol-1-ium-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 102138335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).