2-[(E)-2-(2,3-dihydro-1H-indol-5-yl)ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium

C26H27N2+ — CID 169493131

IUPAC2-[(E)-2-(2,3-dihydro-1H-indol-5-yl)ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium
SMILESCC[N+]1=C(/C=C/c2ccc3c(c2)CCN3)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C26H26N2/c1-4-28-23-13-11-19-7-5-6-8-21(19)25(23)26(2,3)24(28)14-10-18-9-12-22-20(17-18)15-16-27-22/h5-14,17H,4,15-16H2,1-3H3/p+1
InChIKeySEYSNLJZBTYDHL-UHFFFAOYSA-O
MW367.52 g/mol
LogP5.92
Rot. Bonds3

About 2-[(E)-2-(2,3-dihydro-1H-indol-5-yl)ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium

2-[(E)-2-(2,3-dihydro-1H-indol-5-yl)ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium (PubChem CID 169493131) has the molecular formula C26H27N2+ and a molecular weight of 367.52 g/mol. Its IUPAC name is 2-[(E)-2-(2,3-dihydro-1H-indol-5-yl)ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium.

Molecular Properties

Compound Name2-[(E)-2-(2,3-dihydro-1H-indol-5-yl)ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium
PubChem CID169493131
Molecular FormulaC26H27N2+
Molecular Weight367.52 g/mol
Exact Mass367.22
IUPAC Name2-[(E)-2-(2,3-dihydro-1H-indol-5-yl)ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium
SMILESCC[N+]1=C(/C=C/c2ccc3c(c2)CCN3)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C26H26N2/c1-4-28-23-13-11-19-7-5-6-8-21(19)25(23)26(2,3)24(28)14-10-18-9-12-22-20(17-18)15-16-27-22/h5-14,17H,4,15-16H2,1-3H3/p+1
InChIKeySEYSNLJZBTYDHL-UHFFFAOYSA-O
XLogP5.92
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.52
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-[(E)-2-(2,3-dihydro-1H-indol-5-yl)ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium?
The IUPAC name of 2-[(E)-2-(2,3-dihydro-1H-indol-5-yl)ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium (CID 169493131) is 2-[(E)-2-(2,3-dihydro-1H-indol-5-yl)ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium.
What is the SMILES notation for 2-[(E)-2-(2,3-dihydro-1H-indol-5-yl)ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium?
The canonical SMILES for 2-[(E)-2-(2,3-dihydro-1H-indol-5-yl)ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium is CC[N+]1=C(/C=C/c2ccc3c(c2)CCN3)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of 2-[(E)-2-(2,3-dihydro-1H-indol-5-yl)ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium?
The InChIKey is SEYSNLJZBTYDHL-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H26N2/c1-4-28-23-13-11-19-7-5-6-8-21(19)25(23)26(2,3)24(28)14-10-18-9-12-22-20(17-18)15-16-27-22/h5-14,17H,4,15-16H2,1-3H3/p+1.
What are the key properties of 2-[(E)-2-(2,3-dihydro-1H-indol-5-yl)ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium?
2-[(E)-2-(2,3-dihydro-1H-indol-5-yl)ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium has a molecular weight of 367.52 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2,3-dihydro-1H-indol-5-yl)ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium is sourced from PubChem (CID 169493131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).