4-ethyl-1,2,3-trimethyl-1H-indol-1-ium iodide

C13H18IN — CID 118253288

IUPAC4-ethyl-1,2,3-trimethyl-1H-indol-1-ium iodide
SMILESCCc1cccc2c1C(C)=C(C)[NH+]2C.[I-]
InChIInChI=1S/C13H17N.HI/c1-5-11-7-6-8-12-13(11)9(2)10(3)14(12)4;/h6-8H,5H2,1-4H3;1H
InChIKeyMFJQOFRUHYJKSR-UHFFFAOYSA-N
MW315.20 g/mol
LogP-0.84
Rot. Bonds1

About 4-ethyl-1,2,3-trimethyl-1H-indol-1-ium iodide

4-ethyl-1,2,3-trimethyl-1H-indol-1-ium iodide (PubChem CID 118253288) has the molecular formula C13H18IN and a molecular weight of 315.20 g/mol. Its IUPAC name is 4-ethyl-1,2,3-trimethyl-1H-indol-1-ium iodide.

Molecular Properties

Compound Name4-ethyl-1,2,3-trimethyl-1H-indol-1-ium iodide
PubChem CID118253288
Molecular FormulaC13H18IN
Molecular Weight315.20 g/mol
Exact Mass315.05
IUPAC Name4-ethyl-1,2,3-trimethyl-1H-indol-1-ium iodide
SMILESCCc1cccc2c1C(C)=C(C)[NH+]2C.[I-]
InChIInChI=1S/C13H17N.HI/c1-5-11-7-6-8-12-13(11)9(2)10(3)14(12)4;/h6-8H,5H2,1-4H3;1H
InChIKeyMFJQOFRUHYJKSR-UHFFFAOYSA-N
XLogP-0.84
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1,2,3-trimethyl-1H-indol-1-ium iodide?
The IUPAC name of 4-ethyl-1,2,3-trimethyl-1H-indol-1-ium iodide (CID 118253288) is 4-ethyl-1,2,3-trimethyl-1H-indol-1-ium iodide.
What is the SMILES notation for 4-ethyl-1,2,3-trimethyl-1H-indol-1-ium iodide?
The canonical SMILES for 4-ethyl-1,2,3-trimethyl-1H-indol-1-ium iodide is CCc1cccc2c1C(C)=C(C)[NH+]2C.[I-].
What is the InChIKey of 4-ethyl-1,2,3-trimethyl-1H-indol-1-ium iodide?
The InChIKey is MFJQOFRUHYJKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N.HI/c1-5-11-7-6-8-12-13(11)9(2)10(3)14(12)4;/h6-8H,5H2,1-4H3;1H.
What are the key properties of 4-ethyl-1,2,3-trimethyl-1H-indol-1-ium iodide?
4-ethyl-1,2,3-trimethyl-1H-indol-1-ium iodide has a molecular weight of 315.20 g/mol, XLogP of -0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1,2,3-trimethyl-1H-indol-1-ium iodide is sourced from PubChem (CID 118253288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).