(2E)-1,3,3,5-tetramethyl-2-[3-(1,3,3,5-tetramethylindol-1-ium-2-yl)prop-2-enylidene]indole

C27H33N2+ — CID 95240419

IUPAC(2E)-1,3,3,5-tetramethyl-2-[3-(1,3,3,5-tetramethylindol-1-ium-2-yl)prop-2-enylidene]indole
SMILESCc1ccc2c(c1)C(C)(C)C(C=C/C=C1/N(C)c3ccc(C)cc3C1(C)C)=[N+]2C
InChIInChI=1S/C27H33N2/c1-18-12-14-22-20(16-18)26(3,4)24(28(22)7)10-9-11-25-27(5,6)21-17-19(2)13-15-23(21)29(25)8/h9-17H,1-8H3/q+1
InChIKeyCOPXXCRQUPEHNL-UHFFFAOYSA-N
MW385.58 g/mol
LogP6.18
Rot. Bonds2

About (2E)-1,3,3,5-tetramethyl-2-[3-(1,3,3,5-tetramethylindol-1-ium-2-yl)prop-2-enylidene]indole

(2E)-1,3,3,5-tetramethyl-2-[3-(1,3,3,5-tetramethylindol-1-ium-2-yl)prop-2-enylidene]indole (PubChem CID 95240419) has the molecular formula C27H33N2+ and a molecular weight of 385.58 g/mol. Its IUPAC name is (2E)-1,3,3,5-tetramethyl-2-[3-(1,3,3,5-tetramethylindol-1-ium-2-yl)prop-2-enylidene]indole.

Molecular Properties

Compound Name(2E)-1,3,3,5-tetramethyl-2-[3-(1,3,3,5-tetramethylindol-1-ium-2-yl)prop-2-enylidene]indole
PubChem CID95240419
Molecular FormulaC27H33N2+
Molecular Weight385.58 g/mol
Exact Mass385.26
IUPAC Name(2E)-1,3,3,5-tetramethyl-2-[3-(1,3,3,5-tetramethylindol-1-ium-2-yl)prop-2-enylidene]indole
SMILESCc1ccc2c(c1)C(C)(C)C(C=C/C=C1/N(C)c3ccc(C)cc3C1(C)C)=[N+]2C
InChIInChI=1S/C27H33N2/c1-18-12-14-22-20(16-18)26(3,4)24(28(22)7)10-9-11-25-27(5,6)21-17-19(2)13-15-23(21)29(25)8/h9-17H,1-8H3/q+1
InChIKeyCOPXXCRQUPEHNL-UHFFFAOYSA-N
XLogP6.18
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.58
LogP ≤ 56.18
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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Related Compounds

(2E)-1,3,3,5-tetramethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-methylsulfonylindol-1-ium-2-yl)penta-2,4-dienylidene]indole
CID 18721208
1,3,3,5-tetramethyl-2-[2,3,4,5,6-pentadeuterio-7-(1,3,3,5-tetramethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole iodide
CID 174109944
5-fluoro-2-[7-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-1,3,3-trimethylindole
CID 56995978
(2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole hexafluorophosphate
CID 11757565
1-butyl-3,3,5-trimethyl-2-[7-(1,3,3,5-tetramethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole
CID 123598650
methane;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;iodide
CID 160920219
(2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole;tris(4-methylphenyl)-phenylboranuide
CID 10350276
(2Z)-1,3,3-trimethyl-2-[(2Z,4Z,6Z)-7-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole-5-sulfonic acid
CID 91865880
[2-[3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindol-5-yl]methanol
CID 59104671
(2Z)-1,3,3-trimethyl-5-(trifluoromethylsulfanyl)-2-[(2E,4E)-5-[1,3,3-trimethyl-5-(trifluoromethylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indole
CID 21176494
bis(4-methylphenyl)-bis(4-phenylphenyl)boranuide;(2E)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole
CID 10010821
(2E)-1,1,3,8-tetramethyl-2-[(E)-3-(1,1,3,8-tetramethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole
CID 59867161

Frequently Asked Questions

What is the IUPAC name of (2E)-1,3,3,5-tetramethyl-2-[3-(1,3,3,5-tetramethylindol-1-ium-2-yl)prop-2-enylidene]indole?
The IUPAC name of (2E)-1,3,3,5-tetramethyl-2-[3-(1,3,3,5-tetramethylindol-1-ium-2-yl)prop-2-enylidene]indole (CID 95240419) is (2E)-1,3,3,5-tetramethyl-2-[3-(1,3,3,5-tetramethylindol-1-ium-2-yl)prop-2-enylidene]indole.
What is the SMILES notation for (2E)-1,3,3,5-tetramethyl-2-[3-(1,3,3,5-tetramethylindol-1-ium-2-yl)prop-2-enylidene]indole?
The canonical SMILES for (2E)-1,3,3,5-tetramethyl-2-[3-(1,3,3,5-tetramethylindol-1-ium-2-yl)prop-2-enylidene]indole is Cc1ccc2c(c1)C(C)(C)C(C=C/C=C1/N(C)c3ccc(C)cc3C1(C)C)=[N+]2C.
What is the InChIKey of (2E)-1,3,3,5-tetramethyl-2-[3-(1,3,3,5-tetramethylindol-1-ium-2-yl)prop-2-enylidene]indole?
The InChIKey is COPXXCRQUPEHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N2/c1-18-12-14-22-20(16-18)26(3,4)24(28(22)7)10-9-11-25-27(5,6)21-17-19(2)13-15-23(21)29(25)8/h9-17H,1-8H3/q+1.
What are the key properties of (2E)-1,3,3,5-tetramethyl-2-[3-(1,3,3,5-tetramethylindol-1-ium-2-yl)prop-2-enylidene]indole?
(2E)-1,3,3,5-tetramethyl-2-[3-(1,3,3,5-tetramethylindol-1-ium-2-yl)prop-2-enylidene]indole has a molecular weight of 385.58 g/mol, XLogP of 6.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1,3,3,5-tetramethyl-2-[3-(1,3,3,5-tetramethylindol-1-ium-2-yl)prop-2-enylidene]indole is sourced from PubChem (CID 95240419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).