2-[(E)-2-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]ethenyl]-1,3,3-trimethylindol-1-ium iodide

C22H24IN3O — CID 155546865

IUPAC2-[(E)-2-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]ethenyl]-1,3,3-trimethylindol-1-ium iodide
SMILESCOc1cc(-c2ccc[nH]2)[nH]c1/C=C/C1=[N+](C)c2ccccc2C1(C)C.[I-]
InChIInChI=1S/C22H23N3O.HI/c1-22(2)15-8-5-6-10-19(15)25(3)21(22)12-11-17-20(26-4)14-18(24-17)16-9-7-13-23-16;/h5-14H,1-4H3,(H,23,24);1H
InChIKeyCGOAONOCXGLTBC-UHFFFAOYSA-N
MW473.36 g/mol
LogP1.74
Rot. Bonds4

About 2-[(E)-2-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]ethenyl]-1,3,3-trimethylindol-1-ium iodide

2-[(E)-2-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]ethenyl]-1,3,3-trimethylindol-1-ium iodide (PubChem CID 155546865) has the molecular formula C22H24IN3O and a molecular weight of 473.36 g/mol. Its IUPAC name is 2-[(E)-2-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]ethenyl]-1,3,3-trimethylindol-1-ium iodide.

Molecular Properties

Compound Name2-[(E)-2-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]ethenyl]-1,3,3-trimethylindol-1-ium iodide
PubChem CID155546865
Molecular FormulaC22H24IN3O
Molecular Weight473.36 g/mol
Exact Mass473.10
IUPAC Name2-[(E)-2-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]ethenyl]-1,3,3-trimethylindol-1-ium iodide
SMILESCOc1cc(-c2ccc[nH]2)[nH]c1/C=C/C1=[N+](C)c2ccccc2C1(C)C.[I-]
InChIInChI=1S/C22H23N3O.HI/c1-22(2)15-8-5-6-10-19(15)25(3)21(22)12-11-17-20(26-4)14-18(24-17)16-9-7-13-23-16;/h5-14H,1-4H3,(H,23,24);1H
InChIKeyCGOAONOCXGLTBC-UHFFFAOYSA-N
XLogP1.74
TPSA43.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.36
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]ethenyl]-1,3,3-trimethylindol-1-ium iodide?
The IUPAC name of 2-[(E)-2-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]ethenyl]-1,3,3-trimethylindol-1-ium iodide (CID 155546865) is 2-[(E)-2-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]ethenyl]-1,3,3-trimethylindol-1-ium iodide.
What is the SMILES notation for 2-[(E)-2-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]ethenyl]-1,3,3-trimethylindol-1-ium iodide?
The canonical SMILES for 2-[(E)-2-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]ethenyl]-1,3,3-trimethylindol-1-ium iodide is COc1cc(-c2ccc[nH]2)[nH]c1/C=C/C1=[N+](C)c2ccccc2C1(C)C.[I-].
What is the InChIKey of 2-[(E)-2-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]ethenyl]-1,3,3-trimethylindol-1-ium iodide?
The InChIKey is CGOAONOCXGLTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O.HI/c1-22(2)15-8-5-6-10-19(15)25(3)21(22)12-11-17-20(26-4)14-18(24-17)16-9-7-13-23-16;/h5-14H,1-4H3,(H,23,24);1H.
What are the key properties of 2-[(E)-2-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]ethenyl]-1,3,3-trimethylindol-1-ium iodide?
2-[(E)-2-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]ethenyl]-1,3,3-trimethylindol-1-ium iodide has a molecular weight of 473.36 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]ethenyl]-1,3,3-trimethylindol-1-ium iodide is sourced from PubChem (CID 155546865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).