3-[2-(1-Methylpyridin-4(1H)-ylidene)ethylidene]-3H-indole--hydrogen iodide (1/1)

CAS Number: 26608-75-3
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CN(C=C1)C=CC1=C/C=C1\c(cccc2)c2N=C1.I
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
HI.C16H14N2
Molecular Weight
234.301
Drug-likeness
2.065
CAS
26608-75-3
InChI key
UURAKYSOOXPORG-UHFFFAOYSA-N
SMILES
CN(C=C1)C=CC1=C/C=C1\c(cccc2)c2N=C1.I
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 26608-75-3
Molecule Name 3-[2-(1-Methylpyridin-4(1H)-ylidene)ethylidene]-3H-indole--hydrogen iodide (1/1)
Molecular Formula HI.C16H14N2
SMILES CN(C=C1)C=CC1=C/C=C1\c(cccc2)c2N=C1.I
InChI InChI=1S/C16H14N2.HI/c1-18-10-8-13(9-11-18)6-7-14-12-17-16-5-3-2-4-15(14)16;/h2-12H,1H3;1H
InChI Key UURAKYSOOXPORG-UHFFFAOYSA-N
CanonicalSyTyLFy cce24e73edcdb348
TotalMolweight 362.209
Molecular Weight 234.301
MonoisotopicMass 234.115698
CLogP 2.063
CLogS -2.486
H Acceptors 2
TotalSurfaceArea 196
Relative PSA 0.076837
PolarSurfaceArea 15.6
Drug-likeness 2.065
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.66667
Molecula Flexibility 0.22814
Molecular Complexity 0.73199
Fragments 2
Non HAtoms 18
NonCHAtoms 2
Electronegative Atoms 2
Rotatable Bond 1
Rings Closures 3
Small Rings 3
Aromatic Rings 1
Aromatic Atoms 6
Sp3Atoms 1
Symmetricatoms 2
BasicNitrogens 1

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