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

C25H31N2O+ — CID 6913238

IUPAC5-methoxy-2,3,3-trimethyl-1-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2H-indol-1-ium
SMILESCOc1ccc2c(c1)C(C)(C)C(C)/[N+]2=C\C=C1/N(C)c2ccccc2C1(C)C
InChIInChI=1S/C25H31N2O/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/q+1
InChIKeyNGDUUCNDIVNLHQ-UHFFFAOYSA-N
MW375.54 g/mol
LogP5.40
Rot. Bonds2

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

5-methoxy-2,3,3-trimethyl-1-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2H-indol-1-ium (PubChem CID 6913238) has the molecular formula C25H31N2O+ and a molecular weight of 375.54 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.

Molecular Properties

Compound Name5-methoxy-2,3,3-trimethyl-1-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2H-indol-1-ium
PubChem CID6913238
Molecular FormulaC25H31N2O+
Molecular Weight375.54 g/mol
Exact Mass375.24
IUPAC Name5-methoxy-2,3,3-trimethyl-1-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2H-indol-1-ium
SMILESCOc1ccc2c(c1)C(C)(C)C(C)/[N+]2=C\C=C1/N(C)c2ccccc2C1(C)C
InChIInChI=1S/C25H31N2O/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/q+1
InChIKeyNGDUUCNDIVNLHQ-UHFFFAOYSA-N
XLogP5.40
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.54
LogP ≤ 55.40
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methoxyphenyl)-methyl-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]azanium
CID 72728773
(2E)-1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]indole chloride
CID 6437619
(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
N-(4-methoxyphenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanimine;hydrochloride
CID 170839740
(2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole;tris(4-methylphenyl)-phenylboranuide
CID 10350276
(2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole hexafluorophosphate
CID 11757565
(2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole;(2-methylphenyl)-triphenylboranuide
CID 10259510
methyl sulfate;(2Z)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole
CID 23633209
(2E)-2-[(2E)-2-[2-(4-methoxyphenyl)-5-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole
CID 46783899
dimethyl-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]azanium
CID 18526952
(2E)-2-[(2Z,4E)-3-chloro-5-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-5-methoxy-1,3,3-trimethylindole
CID 122534571
(4-methoxyphenyl)methyl-[(1,3,3-trimethylindol-2-ylidene)methyl]diazene;methyl hydrogen sulfate
CID 170844503

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?
The IUPAC name of 5-methoxy-2,3,3-trimethyl-1-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2H-indol-1-ium (CID 6913238) is 5-methoxy-2,3,3-trimethyl-1-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2H-indol-1-ium.
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?
The canonical SMILES for 5-methoxy-2,3,3-trimethyl-1-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2H-indol-1-ium is COc1ccc2c(c1)C(C)(C)C(C)/[N+]2=C\C=C1/N(C)c2ccccc2C1(C)C.
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?
The InChIKey is NGDUUCNDIVNLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N2O/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/q+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?
5-methoxy-2,3,3-trimethyl-1-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2H-indol-1-ium has a molecular weight of 375.54 g/mol, XLogP of 5.40, 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 is sourced from PubChem (CID 6913238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).