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

C27H34N2O3 — CID 53424011

IUPAC5-methoxy-2,3,3-trimethyl-1-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2H-indol-1-ium acetate
SMILESCC(=O)[O-].COc1ccc2c(c1)C(C)(C)C(C)/[N+]2=C\C=C1N(C)c2ccccc2C1(C)C
InChIInChI=1S/C25H31N2O.C2H4O2/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;1-2(3)4/h8-17H,1-7H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyWNXQKWADOSVZGV-UHFFFAOYSA-M
MW434.58 g/mol
LogP4.16
Rot. Bonds2

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

5-methoxy-2,3,3-trimethyl-1-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2H-indol-1-ium acetate (PubChem CID 53424011) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is 5-methoxy-2,3,3-trimethyl-1-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2H-indol-1-ium acetate.

Molecular Properties

Compound Name5-methoxy-2,3,3-trimethyl-1-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2H-indol-1-ium acetate
PubChem CID53424011
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Name5-methoxy-2,3,3-trimethyl-1-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2H-indol-1-ium acetate
SMILESCC(=O)[O-].COc1ccc2c(c1)C(C)(C)C(C)/[N+]2=C\C=C1N(C)c2ccccc2C1(C)C
InChIInChI=1S/C25H31N2O.C2H4O2/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;1-2(3)4/h8-17H,1-7H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyWNXQKWADOSVZGV-UHFFFAOYSA-M
XLogP4.16
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2H-indol-1-ium acetate?
The IUPAC name of 5-methoxy-2,3,3-trimethyl-1-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2H-indol-1-ium acetate (CID 53424011) is 5-methoxy-2,3,3-trimethyl-1-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2H-indol-1-ium acetate.
What is the SMILES notation for 5-methoxy-2,3,3-trimethyl-1-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2H-indol-1-ium acetate?
The canonical SMILES for 5-methoxy-2,3,3-trimethyl-1-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2H-indol-1-ium acetate is CC(=O)[O-].COc1ccc2c(c1)C(C)(C)C(C)/[N+]2=C\C=C1N(C)c2ccccc2C1(C)C.
What is the InChIKey of 5-methoxy-2,3,3-trimethyl-1-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2H-indol-1-ium acetate?
The InChIKey is WNXQKWADOSVZGV-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H31N2O.C2H4O2/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;1-2(3)4/h8-17H,1-7H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 5-methoxy-2,3,3-trimethyl-1-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2H-indol-1-ium acetate?
5-methoxy-2,3,3-trimethyl-1-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2H-indol-1-ium acetate has a molecular weight of 434.58 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2,3,3-trimethyl-1-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2H-indol-1-ium acetate is sourced from PubChem (CID 53424011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).