(2E)-2-[(E)-3-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)prop-2-enylidene]-1,1-dimethyl-3H-benzo[e]indole

C33H31N2+ — CID 90345740

IUPAC(2E)-2-[(E)-3-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)prop-2-enylidene]-1,1-dimethyl-3H-benzo[e]indole
SMILESCC1(C)C(/C=C/C=C2/Nc3ccc4ccccc4c3C2(C)C)=[N+](c2ccccc2)c2ccccc21
InChIInChI=1S/C33H30N2/c1-32(2)26-17-10-11-18-28(26)35(24-14-6-5-7-15-24)30(32)20-12-19-29-33(3,4)31-25-16-9-8-13-23(25)21-22-27(31)34-29/h5-22H,1-4H3/p+1
InChIKeyJIJQSLDFEIHLAS-UHFFFAOYSA-O
MW455.63 g/mol
LogP8.25
Rot. Bonds3

About (2E)-2-[(E)-3-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)prop-2-enylidene]-1,1-dimethyl-3H-benzo[e]indole

(2E)-2-[(E)-3-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)prop-2-enylidene]-1,1-dimethyl-3H-benzo[e]indole (PubChem CID 90345740) has the molecular formula C33H31N2+ and a molecular weight of 455.63 g/mol. Its IUPAC name is (2E)-2-[(E)-3-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)prop-2-enylidene]-1,1-dimethyl-3H-benzo[e]indole.

Molecular Properties

Compound Name(2E)-2-[(E)-3-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)prop-2-enylidene]-1,1-dimethyl-3H-benzo[e]indole
PubChem CID90345740
Molecular FormulaC33H31N2+
Molecular Weight455.63 g/mol
Exact Mass455.25
IUPAC Name(2E)-2-[(E)-3-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)prop-2-enylidene]-1,1-dimethyl-3H-benzo[e]indole
SMILESCC1(C)C(/C=C/C=C2/Nc3ccc4ccccc4c3C2(C)C)=[N+](c2ccccc2)c2ccccc21
InChIInChI=1S/C33H30N2/c1-32(2)26-17-10-11-18-28(26)35(24-14-6-5-7-15-24)30(32)20-12-19-29-33(3,4)31-25-16-9-8-13-23(25)21-22-27(31)34-29/h5-22H,1-4H3/p+1
InChIKeyJIJQSLDFEIHLAS-UHFFFAOYSA-O
XLogP8.25
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.63
LogP ≤ 58.25
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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Related Compounds

2-[(E,3Z)-3-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium
CID 59032537
(2E)-2-[(E)-3-(1,1-dimethylnaphtho[2,1-b]azet-2-yl)prop-2-enylidene]-1,1-dimethyl-3H-benzo[e]indole
CID 142946847
(2Z)-2-[(E)-3-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-phenylindole
CID 91865335
(2Z)-2-[(2Z,4Z)-5-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-phenylindole
CID 97102611
N-[2-[3-[4-[2-(2-anilinoethenyl)-1,1-dimethylbenzo[e]indol-3-ium-3-yl]phenyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline
CID 59400426
(2Z)-3-butyl-1,1-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole
CID 20627246
(2E)-1-ethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole
CID 135770654
2-[2-[3-[2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-2-naphthalen-1-ylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-phenylindole perchlorate
CID 57376405
(2E)-2-[2-[3-[(E)-2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-2-naphthalen-1-ylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-phenylindole perchlorate
CID 170987682
3-butyl-1,1-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,5-dimethylnaphthalene
CID 91016408
2-[(E,3E)-3-(3,3-dimethyl-1H-indol-1-ium-2-ylidene)prop-1-enyl]-1-ethyl-3,3-dimethylindol-1-ium
CID 156719312
(2E)-2-[(E)-3-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1-ethyl-1,3-dimethylbenzo[e]indole
CID 58747417

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-3-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)prop-2-enylidene]-1,1-dimethyl-3H-benzo[e]indole?
The IUPAC name of (2E)-2-[(E)-3-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)prop-2-enylidene]-1,1-dimethyl-3H-benzo[e]indole (CID 90345740) is (2E)-2-[(E)-3-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)prop-2-enylidene]-1,1-dimethyl-3H-benzo[e]indole.
What is the SMILES notation for (2E)-2-[(E)-3-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)prop-2-enylidene]-1,1-dimethyl-3H-benzo[e]indole?
The canonical SMILES for (2E)-2-[(E)-3-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)prop-2-enylidene]-1,1-dimethyl-3H-benzo[e]indole is CC1(C)C(/C=C/C=C2/Nc3ccc4ccccc4c3C2(C)C)=[N+](c2ccccc2)c2ccccc21.
What is the InChIKey of (2E)-2-[(E)-3-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)prop-2-enylidene]-1,1-dimethyl-3H-benzo[e]indole?
The InChIKey is JIJQSLDFEIHLAS-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H30N2/c1-32(2)26-17-10-11-18-28(26)35(24-14-6-5-7-15-24)30(32)20-12-19-29-33(3,4)31-25-16-9-8-13-23(25)21-22-27(31)34-29/h5-22H,1-4H3/p+1.
What are the key properties of (2E)-2-[(E)-3-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)prop-2-enylidene]-1,1-dimethyl-3H-benzo[e]indole?
(2E)-2-[(E)-3-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)prop-2-enylidene]-1,1-dimethyl-3H-benzo[e]indole has a molecular weight of 455.63 g/mol, XLogP of 8.25, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-3-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)prop-2-enylidene]-1,1-dimethyl-3H-benzo[e]indole is sourced from PubChem (CID 90345740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).