2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene-methyl-phenylazanium

C20H22ClN2+ — CID 2827559

IUPAC2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene-methyl-phenylazanium
SMILESCN1C(=C/C=[N+](\C)c2ccccc2)C(C)(C)c2cc(Cl)ccc21
InChIInChI=1S/C20H22ClN2/c1-20(2)17-14-15(21)10-11-18(17)23(4)19(20)12-13-22(3)16-8-6-5-7-9-16/h5-14H,1-4H3/q+1
InChIKeyXVBLLAOSEZMPTH-UHFFFAOYSA-N
MW325.86 g/mol
LogP5.00
Rot. Bonds2

About 2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene-methyl-phenylazanium

2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene-methyl-phenylazanium (PubChem CID 2827559) has the molecular formula C20H22ClN2+ and a molecular weight of 325.86 g/mol. Its IUPAC name is 2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene-methyl-phenylazanium.

Molecular Properties

Compound Name2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene-methyl-phenylazanium
PubChem CID2827559
Molecular FormulaC20H22ClN2+
Molecular Weight325.86 g/mol
Exact Mass325.15
IUPAC Name2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene-methyl-phenylazanium
SMILESCN1C(=C/C=[N+](\C)c2ccccc2)C(C)(C)c2cc(Cl)ccc21
InChIInChI=1S/C20H22ClN2/c1-20(2)17-14-15(21)10-11-18(17)23(4)19(20)12-13-22(3)16-8-6-5-7-9-16/h5-14H,1-4H3/q+1
InChIKeyXVBLLAOSEZMPTH-UHFFFAOYSA-N
XLogP5.00
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.86
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'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 2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene-methyl-phenylazanium?
The IUPAC name of 2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene-methyl-phenylazanium (CID 2827559) is 2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene-methyl-phenylazanium.
What is the SMILES notation for 2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene-methyl-phenylazanium?
The canonical SMILES for 2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene-methyl-phenylazanium is CN1C(=C/C=[N+](\C)c2ccccc2)C(C)(C)c2cc(Cl)ccc21.
What is the InChIKey of 2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene-methyl-phenylazanium?
The InChIKey is XVBLLAOSEZMPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN2/c1-20(2)17-14-15(21)10-11-18(17)23(4)19(20)12-13-22(3)16-8-6-5-7-9-16/h5-14H,1-4H3/q+1.
What are the key properties of 2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene-methyl-phenylazanium?
2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene-methyl-phenylazanium has a molecular weight of 325.86 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene-methyl-phenylazanium is sourced from PubChem (CID 2827559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).