(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)prop-2-enylidene]indole

C25H31N2+ — CID 176780302

IUPAC(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)prop-2-enylidene]indole
SMILESCN1/C(=C\C=C\C2[NH+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C25H30N2/c1-24(2)18-12-7-9-14-20(18)26(5)22(24)16-11-17-23-25(3,4)19-13-8-10-15-21(19)27(23)6/h7-17,22H,1-6H3/p+1/b16-11+,23-17-
InChIKeyNHLGTFXJAPLESH-CSMLLFHVSA-O
MW359.54 g/mol
LogP4.36
Rot. Bonds2

About (2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)prop-2-enylidene]indole

(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)prop-2-enylidene]indole (PubChem CID 176780302) has the molecular formula C25H31N2+ and a molecular weight of 359.54 g/mol. Its IUPAC name is (2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)prop-2-enylidene]indole.

Molecular Properties

Compound Name(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)prop-2-enylidene]indole
PubChem CID176780302
Molecular FormulaC25H31N2+
Molecular Weight359.54 g/mol
Exact Mass359.25
IUPAC Name(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)prop-2-enylidene]indole
SMILESCN1/C(=C\C=C\C2[NH+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C25H30N2/c1-24(2)18-12-7-9-14-20(18)26(5)22(24)16-11-17-23-25(3,4)19-13-8-10-15-21(19)27(23)6/h7-17,22H,1-6H3/p+1/b16-11+,23-17-
InChIKeyNHLGTFXJAPLESH-CSMLLFHVSA-O
XLogP4.36
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole chloride
CID 158865140
dimethyl-[6-(1,3,3-trimethylindol-2-ylidene)hexa-2,4-dienylidene]azanium
CID 2770749
1,3,3-trimethyl-2-[5-(1,3,3-trimethyl-3a,7a-dihydroindol-1-ium-2-yl)penta-2,4-dienylidene]indole
CID 59039935
dimethyl-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]azanium
CID 18526952
(2E)-2-[(E)-3-(4,6-diphenyloxan-2-yl)prop-2-enylidene]-1,3,3-trimethylindole
CID 163677470
(E,1E,5E)-1,5-bis(1,3,3-trimethylindol-2-ylidene)pent-3-en-2-one
CID 44669507
9,9,10-trimethylacridine
CID 610451
(2E,4E,6Z)-2-methyl-6-(1,3,3-trimethylindol-2-ylidene)hexa-2,4-dienal
CID 102091783
2,4-bis[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diolate
CID 15508580
(2E,4E,6E,8Z)-4-methyl-8-(1,3,3-trimethylindol-2-ylidene)octa-2,4,6-trienal
CID 102091780
1,3,3-trimethyl-2-[5-(1,1,3-trimethylinden-2-yl)penta-2,4-dienylidene]indole
CID 59954019

Frequently Asked Questions

What is the IUPAC name of (2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)prop-2-enylidene]indole?
The IUPAC name of (2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)prop-2-enylidene]indole (CID 176780302) is (2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)prop-2-enylidene]indole.
What is the SMILES notation for (2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)prop-2-enylidene]indole?
The canonical SMILES for (2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)prop-2-enylidene]indole is CN1/C(=C\C=C\C2[NH+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.
What is the InChIKey of (2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)prop-2-enylidene]indole?
The InChIKey is NHLGTFXJAPLESH-CSMLLFHVSA-O. The full InChI is InChI=1S/C25H30N2/c1-24(2)18-12-7-9-14-20(18)26(5)22(24)16-11-17-23-25(3,4)19-13-8-10-15-21(19)27(23)6/h7-17,22H,1-6H3/p+1/b16-11+,23-17-.
What are the key properties of (2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)prop-2-enylidene]indole?
(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)prop-2-enylidene]indole has a molecular weight of 359.54 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)prop-2-enylidene]indole is sourced from PubChem (CID 176780302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).