5-methoxy-2,3,3-trimethyl-1-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2H-indol-1-ium chloride

C25H31ClN2O — CID 6441029

IUPAC5-methoxy-2,3,3-trimethyl-1-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2H-indol-1-ium chloride
SMILESCOc1ccc2c(c1)C(C)(C)C(C)/[N+]2=C\C=C1/N(C)c2ccccc2C1(C)C.[Cl-]
InChIInChI=1S/C25H31N2O.ClH/c1-17-24(2,3)20-16-18(28-7)12-13-22(20)27(17)15-14-23-25(4,5)19-10-8-9-11-21(19)26(23)6;/h8-17H,1-7H3;1H/q+1;/p-1
InChIKeyNJMYZPJDJLVCHF-UHFFFAOYSA-M
MW410.99 g/mol
LogP2.41
Rot. Bonds2

About 5-methoxy-2,3,3-trimethyl-1-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2H-indol-1-ium chloride

5-methoxy-2,3,3-trimethyl-1-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2H-indol-1-ium chloride (PubChem CID 6441029) has the molecular formula C25H31ClN2O and a molecular weight of 410.99 g/mol. Its IUPAC name is 5-methoxy-2,3,3-trimethyl-1-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2H-indol-1-ium chloride.

Molecular Properties

Compound Name5-methoxy-2,3,3-trimethyl-1-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2H-indol-1-ium chloride
PubChem CID6441029
Molecular FormulaC25H31ClN2O
Molecular Weight410.99 g/mol
Exact Mass410.21
IUPAC Name5-methoxy-2,3,3-trimethyl-1-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2H-indol-1-ium chloride
SMILESCOc1ccc2c(c1)C(C)(C)C(C)/[N+]2=C\C=C1/N(C)c2ccccc2C1(C)C.[Cl-]
InChIInChI=1S/C25H31N2O.ClH/c1-17-24(2,3)20-16-18(28-7)12-13-22(20)27(17)15-14-23-25(4,5)19-10-8-9-11-21(19)26(23)6;/h8-17H,1-7H3;1H/q+1;/p-1
InChIKeyNJMYZPJDJLVCHF-UHFFFAOYSA-M
XLogP2.41
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.99
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2,3,3-trimethyl-1-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2H-indol-1-ium chloride?
The IUPAC name of 5-methoxy-2,3,3-trimethyl-1-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2H-indol-1-ium chloride (CID 6441029) is 5-methoxy-2,3,3-trimethyl-1-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2H-indol-1-ium chloride.
What is the SMILES notation for 5-methoxy-2,3,3-trimethyl-1-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2H-indol-1-ium chloride?
The canonical SMILES for 5-methoxy-2,3,3-trimethyl-1-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2H-indol-1-ium chloride is COc1ccc2c(c1)C(C)(C)C(C)/[N+]2=C\C=C1/N(C)c2ccccc2C1(C)C.[Cl-].
What is the InChIKey of 5-methoxy-2,3,3-trimethyl-1-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2H-indol-1-ium chloride?
The InChIKey is NJMYZPJDJLVCHF-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H31N2O.ClH/c1-17-24(2,3)20-16-18(28-7)12-13-22(20)27(17)15-14-23-25(4,5)19-10-8-9-11-21(19)26(23)6;/h8-17H,1-7H3;1H/q+1;/p-1.
What are the key properties of 5-methoxy-2,3,3-trimethyl-1-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2H-indol-1-ium chloride?
5-methoxy-2,3,3-trimethyl-1-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2H-indol-1-ium chloride has a molecular weight of 410.99 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2,3,3-trimethyl-1-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2H-indol-1-ium chloride is sourced from PubChem (CID 6441029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).