3-ethyl-5-methoxy-1,3-dimethyl-2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]indol-1-ium

C24H30NO4+ — CID 89337316

IUPAC3-ethyl-5-methoxy-1,3-dimethyl-2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]indol-1-ium
SMILESCCC1(C)C(/C=C/c2c(OC)cc(OC)cc2OC)=[N+](C)c2ccc(OC)cc21
InChIInChI=1S/C24H30NO4/c1-8-24(2)19-13-16(26-4)9-11-20(19)25(3)23(24)12-10-18-21(28-6)14-17(27-5)15-22(18)29-7/h9-15H,8H2,1-7H3/q+1/b12-10+
InChIKeyZLYWERVUNKKVLZ-ZRDIBKRKSA-N
MW396.51 g/mol
LogP4.83
Rot. Bonds7

About 3-ethyl-5-methoxy-1,3-dimethyl-2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]indol-1-ium

3-ethyl-5-methoxy-1,3-dimethyl-2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]indol-1-ium (PubChem CID 89337316) has the molecular formula C24H30NO4+ and a molecular weight of 396.51 g/mol. Its IUPAC name is 3-ethyl-5-methoxy-1,3-dimethyl-2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]indol-1-ium.

Molecular Properties

Compound Name3-ethyl-5-methoxy-1,3-dimethyl-2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]indol-1-ium
PubChem CID89337316
Molecular FormulaC24H30NO4+
Molecular Weight396.51 g/mol
Exact Mass396.22
IUPAC Name3-ethyl-5-methoxy-1,3-dimethyl-2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]indol-1-ium
SMILESCCC1(C)C(/C=C/c2c(OC)cc(OC)cc2OC)=[N+](C)c2ccc(OC)cc21
InChIInChI=1S/C24H30NO4/c1-8-24(2)19-13-16(26-4)9-11-20(19)25(3)23(24)12-10-18-21(28-6)14-17(27-5)15-22(18)29-7/h9-15H,8H2,1-7H3/q+1/b12-10+
InChIKeyZLYWERVUNKKVLZ-ZRDIBKRKSA-N
XLogP4.83
TPSA39.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-ethyl-5-methoxy-1,3-dimethyl-2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]indol-1-ium?
The IUPAC name of 3-ethyl-5-methoxy-1,3-dimethyl-2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]indol-1-ium (CID 89337316) is 3-ethyl-5-methoxy-1,3-dimethyl-2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]indol-1-ium.
What is the SMILES notation for 3-ethyl-5-methoxy-1,3-dimethyl-2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]indol-1-ium?
The canonical SMILES for 3-ethyl-5-methoxy-1,3-dimethyl-2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]indol-1-ium is CCC1(C)C(/C=C/c2c(OC)cc(OC)cc2OC)=[N+](C)c2ccc(OC)cc21.
What is the InChIKey of 3-ethyl-5-methoxy-1,3-dimethyl-2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]indol-1-ium?
The InChIKey is ZLYWERVUNKKVLZ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C24H30NO4/c1-8-24(2)19-13-16(26-4)9-11-20(19)25(3)23(24)12-10-18-21(28-6)14-17(27-5)15-22(18)29-7/h9-15H,8H2,1-7H3/q+1/b12-10+.
What are the key properties of 3-ethyl-5-methoxy-1,3-dimethyl-2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]indol-1-ium?
3-ethyl-5-methoxy-1,3-dimethyl-2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]indol-1-ium has a molecular weight of 396.51 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-methoxy-1,3-dimethyl-2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]indol-1-ium is sourced from PubChem (CID 89337316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).