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

C28H27N2+ — CID 135436499

IUPAC1,3,3-trimethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium
SMILESCn1c(-c2ccccc2)c(/C=C/C2=[N+](C)c3ccccc3C2(C)C)c2ccccc21
InChIInChI=1S/C28H27N2/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/q+1
InChIKeyVEIQMIFGPISKCW-UHFFFAOYSA-N
MW391.54 g/mol
LogP6.56
Rot. Bonds3

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

1,3,3-trimethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium (PubChem CID 135436499) has the molecular formula C28H27N2+ and a molecular weight of 391.54 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium.

Molecular Properties

Compound Name1,3,3-trimethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium
PubChem CID135436499
Molecular FormulaC28H27N2+
Molecular Weight391.54 g/mol
Exact Mass391.22
IUPAC Name1,3,3-trimethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium
SMILESCn1c(-c2ccccc2)c(/C=C/C2=[N+](C)c3ccccc3C2(C)C)c2ccccc21
InChIInChI=1S/C28H27N2/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/q+1
InChIKeyVEIQMIFGPISKCW-UHFFFAOYSA-N
XLogP6.56
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.54
LogP ≤ 56.56
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?
The IUPAC name of 1,3,3-trimethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium (CID 135436499) is 1,3,3-trimethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium.
What is the SMILES notation for 1,3,3-trimethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium?
The canonical SMILES for 1,3,3-trimethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium is Cn1c(-c2ccccc2)c(/C=C/C2=[N+](C)c3ccccc3C2(C)C)c2ccccc21.
What is the InChIKey of 1,3,3-trimethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium?
The InChIKey is VEIQMIFGPISKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N2/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/q+1.
What are the key properties of 1,3,3-trimethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium?
1,3,3-trimethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium has a molecular weight of 391.54 g/mol, XLogP of 6.56, 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 is sourced from PubChem (CID 135436499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).