3H-benzo[e]indol-3-ium iodide

C12H10IN — CID 22715271

IUPAC3H-benzo[e]indol-3-ium iodide
SMILESC1=Cc2c(ccc3ccccc23)[NH2+]1.[I-]
InChIInChI=1S/C12H9N.HI/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12;/h1-8,13H;1H
InChIKeyXULYUQFXXGHABY-UHFFFAOYSA-N
MW295.12 g/mol
LogP-0.98
Rot. Bonds

About 3H-benzo[e]indol-3-ium iodide

3H-benzo[e]indol-3-ium iodide (PubChem CID 22715271) has the molecular formula C12H10IN and a molecular weight of 295.12 g/mol. Its IUPAC name is 3H-benzo[e]indol-3-ium iodide.

Molecular Properties

Compound Name3H-benzo[e]indol-3-ium iodide
PubChem CID22715271
Molecular FormulaC12H10IN
Molecular Weight295.12 g/mol
Exact Mass294.99
IUPAC Name3H-benzo[e]indol-3-ium iodide
SMILESC1=Cc2c(ccc3ccccc23)[NH2+]1.[I-]
InChIInChI=1S/C12H9N.HI/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12;/h1-8,13H;1H
InChIKeyXULYUQFXXGHABY-UHFFFAOYSA-N
XLogP-0.98
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.12
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3H-benzo[e]indol-3-ium iodide?
The IUPAC name of 3H-benzo[e]indol-3-ium iodide (CID 22715271) is 3H-benzo[e]indol-3-ium iodide.
What is the SMILES notation for 3H-benzo[e]indol-3-ium iodide?
The canonical SMILES for 3H-benzo[e]indol-3-ium iodide is C1=Cc2c(ccc3ccccc23)[NH2+]1.[I-].
What is the InChIKey of 3H-benzo[e]indol-3-ium iodide?
The InChIKey is XULYUQFXXGHABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N.HI/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12;/h1-8,13H;1H.
What are the key properties of 3H-benzo[e]indol-3-ium iodide?
3H-benzo[e]indol-3-ium iodide has a molecular weight of 295.12 g/mol, XLogP of -0.98, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzo[e]indol-3-ium iodide is sourced from PubChem (CID 22715271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).