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

C26H27ClN2 — CID 169493130

IUPAC2-[(E)-2-(2,3-dihydro-1H-indol-5-yl)ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium chloride
SMILESCC[N+]1=C(/C=C/c2ccc3c(c2)CCN3)C(C)(C)c2c1ccc1ccccc21.[Cl-]
InChIInChI=1S/C26H26N2.ClH/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;1H
InChIKeyWRRWZTPDGBKDPU-UHFFFAOYSA-N
MW402.97 g/mol
LogP2.92
Rot. Bonds3

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

2-[(E)-2-(2,3-dihydro-1H-indol-5-yl)ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium chloride (PubChem CID 169493130) has the molecular formula C26H27ClN2 and a molecular weight of 402.97 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 chloride.

Molecular Properties

Compound Name2-[(E)-2-(2,3-dihydro-1H-indol-5-yl)ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium chloride
PubChem CID169493130
Molecular FormulaC26H27ClN2
Molecular Weight402.97 g/mol
Exact Mass402.19
IUPAC Name2-[(E)-2-(2,3-dihydro-1H-indol-5-yl)ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium chloride
SMILESCC[N+]1=C(/C=C/c2ccc3c(c2)CCN3)C(C)(C)c2c1ccc1ccccc21.[Cl-]
InChIInChI=1S/C26H26N2.ClH/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;1H
InChIKeyWRRWZTPDGBKDPU-UHFFFAOYSA-N
XLogP2.92
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.97
LogP ≤ 52.92
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 chloride?
The IUPAC name of 2-[(E)-2-(2,3-dihydro-1H-indol-5-yl)ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium chloride (CID 169493130) is 2-[(E)-2-(2,3-dihydro-1H-indol-5-yl)ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium chloride.
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 chloride?
The canonical SMILES for 2-[(E)-2-(2,3-dihydro-1H-indol-5-yl)ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium chloride is CC[N+]1=C(/C=C/c2ccc3c(c2)CCN3)C(C)(C)c2c1ccc1ccccc21.[Cl-].
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 chloride?
The InChIKey is WRRWZTPDGBKDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2.ClH/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;1H.
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 chloride?
2-[(E)-2-(2,3-dihydro-1H-indol-5-yl)ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium chloride has a molecular weight of 402.97 g/mol, XLogP of 2.92, 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 chloride is sourced from PubChem (CID 169493130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).