N-(1,2-dimethylindol-3-yl)-1-methylindazol-1-ium-3-imine

C18H17N4+ — CID 59768777

IUPACN-(1,2-dimethylindol-3-yl)-1-methylindazol-1-ium-3-imine
SMILESCc1c(/N=C2\N=[N+](C)c3ccccc32)c2ccccc2n1C
InChIInChI=1S/C18H17N4/c1-12-17(13-8-4-6-10-15(13)21(12)2)19-18-14-9-5-7-11-16(14)22(3)20-18/h4-11H,1-3H3/q+1
InChIKeyCUBZHUVAOWGEAE-UHFFFAOYSA-N
MW289.36 g/mol
LogP4.30
Rot. Bonds1

About N-(1,2-dimethylindol-3-yl)-1-methylindazol-1-ium-3-imine

N-(1,2-dimethylindol-3-yl)-1-methylindazol-1-ium-3-imine (PubChem CID 59768777) has the molecular formula C18H17N4+ and a molecular weight of 289.36 g/mol. Its IUPAC name is N-(1,2-dimethylindol-3-yl)-1-methylindazol-1-ium-3-imine.

Molecular Properties

Compound NameN-(1,2-dimethylindol-3-yl)-1-methylindazol-1-ium-3-imine
PubChem CID59768777
Molecular FormulaC18H17N4+
Molecular Weight289.36 g/mol
Exact Mass289.14
IUPAC NameN-(1,2-dimethylindol-3-yl)-1-methylindazol-1-ium-3-imine
SMILESCc1c(/N=C2\N=[N+](C)c3ccccc32)c2ccccc2n1C
InChIInChI=1S/C18H17N4/c1-12-17(13-8-4-6-10-15(13)21(12)2)19-18-14-9-5-7-11-16(14)22(3)20-18/h4-11H,1-3H3/q+1
InChIKeyCUBZHUVAOWGEAE-UHFFFAOYSA-N
XLogP4.30
TPSA32.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,2-dimethylindol-3-yl)-1-methylindazol-1-ium-3-imine?
The IUPAC name of N-(1,2-dimethylindol-3-yl)-1-methylindazol-1-ium-3-imine (CID 59768777) is N-(1,2-dimethylindol-3-yl)-1-methylindazol-1-ium-3-imine.
What is the SMILES notation for N-(1,2-dimethylindol-3-yl)-1-methylindazol-1-ium-3-imine?
The canonical SMILES for N-(1,2-dimethylindol-3-yl)-1-methylindazol-1-ium-3-imine is Cc1c(/N=C2\N=[N+](C)c3ccccc32)c2ccccc2n1C.
What is the InChIKey of N-(1,2-dimethylindol-3-yl)-1-methylindazol-1-ium-3-imine?
The InChIKey is CUBZHUVAOWGEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N4/c1-12-17(13-8-4-6-10-15(13)21(12)2)19-18-14-9-5-7-11-16(14)22(3)20-18/h4-11H,1-3H3/q+1.
What are the key properties of N-(1,2-dimethylindol-3-yl)-1-methylindazol-1-ium-3-imine?
N-(1,2-dimethylindol-3-yl)-1-methylindazol-1-ium-3-imine has a molecular weight of 289.36 g/mol, XLogP of 4.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-dimethylindol-3-yl)-1-methylindazol-1-ium-3-imine is sourced from PubChem (CID 59768777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).