1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-2,3-dihydroindol-6-amine

C14H19N4+ — CID 88907206

IUPAC1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-2,3-dihydroindol-6-amine
SMILESC[n+]1ccn(CCN2CCc3ccc(N)cc32)c1
InChIInChI=1S/C14H19N4/c1-16-6-7-17(11-16)8-9-18-5-4-12-2-3-13(15)10-14(12)18/h2-3,6-7,10-11H,4-5,8-9,15H2,1H3/q+1
InChIKeyUBZMAOWGWOJXEP-UHFFFAOYSA-N
MW243.33 g/mol
LogP0.96
Rot. Bonds3

About 1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-2,3-dihydroindol-6-amine

1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-2,3-dihydroindol-6-amine (PubChem CID 88907206) has the molecular formula C14H19N4+ and a molecular weight of 243.33 g/mol. Its IUPAC name is 1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-2,3-dihydroindol-6-amine.

Molecular Properties

Compound Name1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-2,3-dihydroindol-6-amine
PubChem CID88907206
Molecular FormulaC14H19N4+
Molecular Weight243.33 g/mol
Exact Mass243.16
IUPAC Name1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-2,3-dihydroindol-6-amine
SMILESC[n+]1ccn(CCN2CCc3ccc(N)cc32)c1
InChIInChI=1S/C14H19N4/c1-16-6-7-17(11-16)8-9-18-5-4-12-2-3-13(15)10-14(12)18/h2-3,6-7,10-11H,4-5,8-9,15H2,1H3/q+1
InChIKeyUBZMAOWGWOJXEP-UHFFFAOYSA-N
XLogP0.96
TPSA38.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-2,3-dihydroindol-6-amine?
The IUPAC name of 1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-2,3-dihydroindol-6-amine (CID 88907206) is 1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-2,3-dihydroindol-6-amine.
What is the SMILES notation for 1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-2,3-dihydroindol-6-amine?
The canonical SMILES for 1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-2,3-dihydroindol-6-amine is C[n+]1ccn(CCN2CCc3ccc(N)cc32)c1.
What is the InChIKey of 1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-2,3-dihydroindol-6-amine?
The InChIKey is UBZMAOWGWOJXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N4/c1-16-6-7-17(11-16)8-9-18-5-4-12-2-3-13(15)10-14(12)18/h2-3,6-7,10-11H,4-5,8-9,15H2,1H3/q+1.
What are the key properties of 1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-2,3-dihydroindol-6-amine?
1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-2,3-dihydroindol-6-amine has a molecular weight of 243.33 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-2,3-dihydroindol-6-amine is sourced from PubChem (CID 88907206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).