2,6-diiodo-4-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-one

C19H17I2NO — CID 135401854

IUPAC2,6-diiodo-4-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
SMILESCN1C(=CC=C2C=C(I)C(=O)C(I)=C2)C(C)(C)c2ccccc21
InChIInChI=1S/C19H17I2NO/c1-19(2)13-6-4-5-7-16(13)22(3)17(19)9-8-12-10-14(20)18(23)15(21)11-12/h4-11H,1-3H3
InChIKeyDOLNQNSRVTWJBP-UHFFFAOYSA-N
MW529.16 g/mol
LogP5.44
Rot. Bonds1

About 2,6-diiodo-4-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-one

2,6-diiodo-4-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-one (PubChem CID 135401854) has the molecular formula C19H17I2NO and a molecular weight of 529.16 g/mol. Its IUPAC name is 2,6-diiodo-4-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-diiodo-4-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
PubChem CID135401854
Molecular FormulaC19H17I2NO
Molecular Weight529.16 g/mol
Exact Mass528.94
IUPAC Name2,6-diiodo-4-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
SMILESCN1C(=CC=C2C=C(I)C(=O)C(I)=C2)C(C)(C)c2ccccc21
InChIInChI=1S/C19H17I2NO/c1-19(2)13-6-4-5-7-16(13)22(3)17(19)9-8-12-10-14(20)18(23)15(21)11-12/h4-11H,1-3H3
InChIKeyDOLNQNSRVTWJBP-UHFFFAOYSA-N
XLogP5.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.16
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-diiodo-4-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-diiodo-4-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-one (CID 135401854) is 2,6-diiodo-4-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-diiodo-4-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-diiodo-4-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-one is CN1C(=CC=C2C=C(I)C(=O)C(I)=C2)C(C)(C)c2ccccc21.
What is the InChIKey of 2,6-diiodo-4-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is DOLNQNSRVTWJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17I2NO/c1-19(2)13-6-4-5-7-16(13)22(3)17(19)9-8-12-10-14(20)18(23)15(21)11-12/h4-11H,1-3H3.
What are the key properties of 2,6-diiodo-4-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-one?
2,6-diiodo-4-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 529.16 g/mol, XLogP of 5.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diiodo-4-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 135401854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).