3,3,7-trimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]pyrrolo[2,3-b]pyridin-7-ium

C24H28N3+ — CID 90145610

IUPAC3,3,7-trimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]pyrrolo[2,3-b]pyridin-7-ium
SMILESCN1/C(=C/C=C/C2=Nc3c(ccc[n+]3C)C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C24H28N3/c1-23(2)18-12-10-16-26(5)22(18)25-20(23)14-9-15-21-24(3,4)17-11-7-8-13-19(17)27(21)6/h7-16H,1-6H3/q+1
InChIKeyFSRKIMIFYBKDGH-UHFFFAOYSA-N
MW358.51 g/mol
LogP4.74
Rot. Bonds2

About 3,3,7-trimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]pyrrolo[2,3-b]pyridin-7-ium

3,3,7-trimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]pyrrolo[2,3-b]pyridin-7-ium (PubChem CID 90145610) has the molecular formula C24H28N3+ and a molecular weight of 358.51 g/mol. Its IUPAC name is 3,3,7-trimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]pyrrolo[2,3-b]pyridin-7-ium.

Molecular Properties

Compound Name3,3,7-trimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]pyrrolo[2,3-b]pyridin-7-ium
PubChem CID90145610
Molecular FormulaC24H28N3+
Molecular Weight358.51 g/mol
Exact Mass358.23
IUPAC Name3,3,7-trimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]pyrrolo[2,3-b]pyridin-7-ium
SMILESCN1/C(=C/C=C/C2=Nc3c(ccc[n+]3C)C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C24H28N3/c1-23(2)18-12-10-16-26(5)22(18)25-20(23)14-9-15-21-24(3,4)17-11-7-8-13-19(17)27(21)6/h7-16H,1-6H3/q+1
InChIKeyFSRKIMIFYBKDGH-UHFFFAOYSA-N
XLogP4.74
TPSA19.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', '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
methane;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;iodide
CID 160920219
1,3-dimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium
CID 20594921
1,3,3-trimethyl-2-[3-(1,4,6-trimethylpyrimidin-1-ium-2-yl)prop-2-enylidene]indole
CID 59079268
(2Z)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-(3,3,7-trimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
CID 23586376
1,3,3-trimethyl-2-[7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole chloride
CID 73182634
dimethyl-[6-(1,3,3-trimethylindol-2-ylidene)hexa-2,4-dienylidene]azanium
CID 2770749
1,3,3-trimethyl-2-[7-(1,1,3-trimethylinden-2-yl)hepta-2,4,6-trienylidene]indole
CID 59902058
1,3,3-trimethyl-2-[5-(1,1,3-trimethylinden-2-yl)penta-2,4-dienylidene]indole
CID 59954019
3-methyl-2-[(1E,3E,5E)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3-benzothiazol-3-ium
CID 177431281
dimethyl-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]azanium
CID 18526952
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

Frequently Asked Questions

What is the IUPAC name of 3,3,7-trimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]pyrrolo[2,3-b]pyridin-7-ium?
The IUPAC name of 3,3,7-trimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]pyrrolo[2,3-b]pyridin-7-ium (CID 90145610) is 3,3,7-trimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]pyrrolo[2,3-b]pyridin-7-ium.
What is the SMILES notation for 3,3,7-trimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]pyrrolo[2,3-b]pyridin-7-ium?
The canonical SMILES for 3,3,7-trimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]pyrrolo[2,3-b]pyridin-7-ium is CN1/C(=C/C=C/C2=Nc3c(ccc[n+]3C)C2(C)C)C(C)(C)c2ccccc21.
What is the InChIKey of 3,3,7-trimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]pyrrolo[2,3-b]pyridin-7-ium?
The InChIKey is FSRKIMIFYBKDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N3/c1-23(2)18-12-10-16-26(5)22(18)25-20(23)14-9-15-21-24(3,4)17-11-7-8-13-19(17)27(21)6/h7-16H,1-6H3/q+1.
What are the key properties of 3,3,7-trimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]pyrrolo[2,3-b]pyridin-7-ium?
3,3,7-trimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]pyrrolo[2,3-b]pyridin-7-ium has a molecular weight of 358.51 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,7-trimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]pyrrolo[2,3-b]pyridin-7-ium is sourced from PubChem (CID 90145610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).