2-(5-cyclobuta-2,3-dien-1-yl-2,3,3-trimethylindol-4-yl)iodanuidylethanimine

C17H18IN2- — CID 147473448

IUPAC2-(5-cyclobuta-2,3-dien-1-yl-2,3,3-trimethylindol-4-yl)iodanuidylethanimine
SMILES[H]/N=C/C[I-]c1c(C2C=C=C2)ccc2c1C(C)(C)C(C)=N2
InChIInChI=1S/C17H18IN2/c1-11-17(2,3)15-14(20-11)8-7-13(12-5-4-6-12)16(15)18-9-10-19/h5-8,10,12,19H,9H2,1-3H3/q-1/b19-10+
InChIKeyVCENZDXVVYPMKU-VXLYETTFSA-N
MW377.25 g/mol
LogP0.79
Rot. Bonds4

About 2-(5-cyclobuta-2,3-dien-1-yl-2,3,3-trimethylindol-4-yl)iodanuidylethanimine

2-(5-cyclobuta-2,3-dien-1-yl-2,3,3-trimethylindol-4-yl)iodanuidylethanimine (PubChem CID 147473448) has the molecular formula C17H18IN2- and a molecular weight of 377.25 g/mol. Its IUPAC name is 2-(5-cyclobuta-2,3-dien-1-yl-2,3,3-trimethylindol-4-yl)iodanuidylethanimine.

Molecular Properties

Compound Name2-(5-cyclobuta-2,3-dien-1-yl-2,3,3-trimethylindol-4-yl)iodanuidylethanimine
PubChem CID147473448
Molecular FormulaC17H18IN2-
Molecular Weight377.25 g/mol
Exact Mass377.05
IUPAC Name2-(5-cyclobuta-2,3-dien-1-yl-2,3,3-trimethylindol-4-yl)iodanuidylethanimine
SMILES[H]/N=C/C[I-]c1c(C2C=C=C2)ccc2c1C(C)(C)C(C)=N2
InChIInChI=1S/C17H18IN2/c1-11-17(2,3)15-14(20-11)8-7-13(12-5-4-6-12)16(15)18-9-10-19/h5-8,10,12,19H,9H2,1-3H3/q-1/b19-10+
InChIKeyVCENZDXVVYPMKU-VXLYETTFSA-N
XLogP0.79
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.25
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-cyclobuta-2,3-dien-1-yl-2,3,3-trimethylindol-4-yl)iodanuidylethanimine?
The IUPAC name of 2-(5-cyclobuta-2,3-dien-1-yl-2,3,3-trimethylindol-4-yl)iodanuidylethanimine (CID 147473448) is 2-(5-cyclobuta-2,3-dien-1-yl-2,3,3-trimethylindol-4-yl)iodanuidylethanimine.
What is the SMILES notation for 2-(5-cyclobuta-2,3-dien-1-yl-2,3,3-trimethylindol-4-yl)iodanuidylethanimine?
The canonical SMILES for 2-(5-cyclobuta-2,3-dien-1-yl-2,3,3-trimethylindol-4-yl)iodanuidylethanimine is [H]/N=C/C[I-]c1c(C2C=C=C2)ccc2c1C(C)(C)C(C)=N2.
What is the InChIKey of 2-(5-cyclobuta-2,3-dien-1-yl-2,3,3-trimethylindol-4-yl)iodanuidylethanimine?
The InChIKey is VCENZDXVVYPMKU-VXLYETTFSA-N. The full InChI is InChI=1S/C17H18IN2/c1-11-17(2,3)15-14(20-11)8-7-13(12-5-4-6-12)16(15)18-9-10-19/h5-8,10,12,19H,9H2,1-3H3/q-1/b19-10+.
What are the key properties of 2-(5-cyclobuta-2,3-dien-1-yl-2,3,3-trimethylindol-4-yl)iodanuidylethanimine?
2-(5-cyclobuta-2,3-dien-1-yl-2,3,3-trimethylindol-4-yl)iodanuidylethanimine has a molecular weight of 377.25 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyclobuta-2,3-dien-1-yl-2,3,3-trimethylindol-4-yl)iodanuidylethanimine is sourced from PubChem (CID 147473448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).