7-[(1-methylindol-3-yl)methylidene]-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene

C22H23N2+ — CID 122209476

IUPAC7-[(1-methylindol-3-yl)methylidene]-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene
SMILESCn1cc(C=c2cc3c4c(c2)CCC[N+]=4CCC3)c2ccccc21
InChIInChI=1S/C22H23N2/c1-23-15-19(20-8-2-3-9-21(20)23)14-16-12-17-6-4-10-24-11-5-7-18(13-16)22(17)24/h2-3,8-9,12-15H,4-7,10-11H2,1H3/q+1
InChIKeyZQSDCAKAOCXDHJ-UHFFFAOYSA-N
MW315.44 g/mol
LogP2.39
Rot. Bonds1

About 7-[(1-methylindol-3-yl)methylidene]-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene

7-[(1-methylindol-3-yl)methylidene]-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene (PubChem CID 122209476) has the molecular formula C22H23N2+ and a molecular weight of 315.44 g/mol. Its IUPAC name is 7-[(1-methylindol-3-yl)methylidene]-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene.

Molecular Properties

Compound Name7-[(1-methylindol-3-yl)methylidene]-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene
PubChem CID122209476
Molecular FormulaC22H23N2+
Molecular Weight315.44 g/mol
Exact Mass315.19
IUPAC Name7-[(1-methylindol-3-yl)methylidene]-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene
SMILESCn1cc(C=c2cc3c4c(c2)CCC[N+]=4CCC3)c2ccccc21
InChIInChI=1S/C22H23N2/c1-23-15-19(20-8-2-3-9-21(20)23)14-16-12-17-6-4-10-24-11-5-7-18(13-16)22(17)24/h2-3,8-9,12-15H,4-7,10-11H2,1H3/q+1
InChIKeyZQSDCAKAOCXDHJ-UHFFFAOYSA-N
XLogP2.39
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1-methylindol-3-yl)methylidene]-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene?
The IUPAC name of 7-[(1-methylindol-3-yl)methylidene]-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene (CID 122209476) is 7-[(1-methylindol-3-yl)methylidene]-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene.
What is the SMILES notation for 7-[(1-methylindol-3-yl)methylidene]-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene?
The canonical SMILES for 7-[(1-methylindol-3-yl)methylidene]-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene is Cn1cc(C=c2cc3c4c(c2)CCC[N+]=4CCC3)c2ccccc21.
What is the InChIKey of 7-[(1-methylindol-3-yl)methylidene]-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene?
The InChIKey is ZQSDCAKAOCXDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N2/c1-23-15-19(20-8-2-3-9-21(20)23)14-16-12-17-6-4-10-24-11-5-7-18(13-16)22(17)24/h2-3,8-9,12-15H,4-7,10-11H2,1H3/q+1.
What are the key properties of 7-[(1-methylindol-3-yl)methylidene]-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene?
7-[(1-methylindol-3-yl)methylidene]-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene has a molecular weight of 315.44 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-methylindol-3-yl)methylidene]-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene is sourced from PubChem (CID 122209476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).