1,3,3-trimethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium chloride

C28H27ClN2 — CID 135747272

IUPAC1,3,3-trimethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium chloride
SMILESCn1c(-c2ccccc2)c(/C=C/C2=[N+](C)c3ccccc3C2(C)C)c2ccccc21.[Cl-]
InChIInChI=1S/C28H27N2.ClH/c1-28(2)23-15-9-11-17-25(23)29(3)26(28)19-18-22-21-14-8-10-16-24(21)30(4)27(22)20-12-6-5-7-13-20;/h5-19H,1-4H3;1H/q+1;/p-1
InChIKeyLORKUZBPMQEQET-UHFFFAOYSA-M
MW426.99 g/mol
LogP3.57
Rot. Bonds3

About 1,3,3-trimethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium chloride

1,3,3-trimethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium chloride (PubChem CID 135747272) has the molecular formula C28H27ClN2 and a molecular weight of 426.99 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium chloride.

Molecular Properties

Compound Name1,3,3-trimethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium chloride
PubChem CID135747272
Molecular FormulaC28H27ClN2
Molecular Weight426.99 g/mol
Exact Mass426.19
IUPAC Name1,3,3-trimethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium chloride
SMILESCn1c(-c2ccccc2)c(/C=C/C2=[N+](C)c3ccccc3C2(C)C)c2ccccc21.[Cl-]
InChIInChI=1S/C28H27N2.ClH/c1-28(2)23-15-9-11-17-25(23)29(3)26(28)19-18-22-21-14-8-10-16-24(21)30(4)27(22)20-12-6-5-7-13-20;/h5-19H,1-4H3;1H/q+1;/p-1
InChIKeyLORKUZBPMQEQET-UHFFFAOYSA-M
XLogP3.57
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.99
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium chloride?
The IUPAC name of 1,3,3-trimethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium chloride (CID 135747272) is 1,3,3-trimethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium chloride.
What is the SMILES notation for 1,3,3-trimethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium chloride?
The canonical SMILES for 1,3,3-trimethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium chloride is Cn1c(-c2ccccc2)c(/C=C/C2=[N+](C)c3ccccc3C2(C)C)c2ccccc21.[Cl-].
What is the InChIKey of 1,3,3-trimethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium chloride?
The InChIKey is LORKUZBPMQEQET-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H27N2.ClH/c1-28(2)23-15-9-11-17-25(23)29(3)26(28)19-18-22-21-14-8-10-16-24(21)30(4)27(22)20-12-6-5-7-13-20;/h5-19H,1-4H3;1H/q+1;/p-1.
What are the key properties of 1,3,3-trimethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium chloride?
1,3,3-trimethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium chloride has a molecular weight of 426.99 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium chloride is sourced from PubChem (CID 135747272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).