3-[2-[3,3-dimethyl-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1,3-thiazolidin-3-ium;3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-piperazin-1-ium-1-ylideneethylidene)indole;3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-pyrrolidin-1-ium-1-ylideneethylidene)indole

C71H86N7O3S+3 — CID 158179363

IUPAC3-[2-[3,3-dimethyl-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1,3-thiazolidin-3-ium;3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-piperazin-1-ium-1-ylideneethylidene)indole;3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-pyrrolidin-1-ium-1-ylideneethylidene)indole
SMILESCC1(C)C(=CC=[N+]2CCCC2)N(CCOc2ccccc2)c2ccccc21.CC1(C)C(=CC=[N+]2CCNCC2)N(CCOc2ccccc2)c2ccccc21.CC1(C)C(=CC=[N+]2CCSC2)N(CCOc2ccccc2)c2ccccc21
InChIInChI=1S/C24H30N3O.C24H29N2O.C23H27N2OS/c1-24(2)21-10-6-7-11-22(21)27(18-19-28-20-8-4-3-5-9-20)23(24)12-15-26-16-13-25-14-17-26;1-24(2)21-12-6-7-13-22(21)26(18-19-27-20-10-4-3-5-11-20)23(24)14-17-25-15-8-9-16-25;1-23(2)20-10-6-7-11-21(20)25(14-16-26-19-8-4-3-5-9-19)22(23)12-13-24-15-17-27-18-24/h3-12,15,25H,13-14,16-19H2,1-2H3;3-7,10-14,17H,8-9,15-16,18-19H2,1-2H3;3-13H,14-18H2,1-2H3/q3*+1
InChIKeyFYJSZTNOQMGEKT-UHFFFAOYSA-N
MW1117.58 g/mol
LogP12.59
Rot. Bonds15

About 3-[2-[3,3-dimethyl-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1,3-thiazolidin-3-ium;3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-piperazin-1-ium-1-ylideneethylidene)indole;3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-pyrrolidin-1-ium-1-ylideneethylidene)indole

3-[2-[3,3-dimethyl-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1,3-thiazolidin-3-ium;3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-piperazin-1-ium-1-ylideneethylidene)indole;3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-pyrrolidin-1-ium-1-ylideneethylidene)indole (PubChem CID 158179363) has the molecular formula C71H86N7O3S+3 and a molecular weight of 1117.58 g/mol. Its IUPAC name is 3-[2-[3,3-dimethyl-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1,3-thiazolidin-3-ium;3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-piperazin-1-ium-1-ylideneethylidene)indole;3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-pyrrolidin-1-ium-1-ylideneethylidene)indole.

Molecular Properties

Compound Name3-[2-[3,3-dimethyl-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1,3-thiazolidin-3-ium;3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-piperazin-1-ium-1-ylideneethylidene)indole;3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-pyrrolidin-1-ium-1-ylideneethylidene)indole
PubChem CID158179363
Molecular FormulaC71H86N7O3S+3
Molecular Weight1117.58 g/mol
Exact Mass1116.65
IUPAC Name3-[2-[3,3-dimethyl-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1,3-thiazolidin-3-ium;3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-piperazin-1-ium-1-ylideneethylidene)indole;3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-pyrrolidin-1-ium-1-ylideneethylidene)indole
SMILESCC1(C)C(=CC=[N+]2CCCC2)N(CCOc2ccccc2)c2ccccc21.CC1(C)C(=CC=[N+]2CCNCC2)N(CCOc2ccccc2)c2ccccc21.CC1(C)C(=CC=[N+]2CCSC2)N(CCOc2ccccc2)c2ccccc21
InChIInChI=1S/C24H30N3O.C24H29N2O.C23H27N2OS/c1-24(2)21-10-6-7-11-22(21)27(18-19-28-20-8-4-3-5-9-20)23(24)12-15-26-16-13-25-14-17-26;1-24(2)21-12-6-7-13-22(21)26(18-19-27-20-10-4-3-5-11-20)23(24)14-17-25-15-8-9-16-25;1-23(2)20-10-6-7-11-21(20)25(14-16-26-19-8-4-3-5-9-19)22(23)12-13-24-15-17-27-18-24/h3-12,15,25H,13-14,16-19H2,1-2H3;3-7,10-14,17H,8-9,15-16,18-19H2,1-2H3;3-13H,14-18H2,1-2H3/q3*+1
InChIKeyFYJSZTNOQMGEKT-UHFFFAOYSA-N
XLogP12.59
TPSA58.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001117.58
LogP ≤ 512.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[2-[3,3-dimethyl-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1,3-thiazolidin-3-ium;3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-piperazin-1-ium-1-ylideneethylidene)indole;3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-pyrrolidin-1-ium-1-ylideneethylidene)indole with MolForge

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Related Compounds

Dimethyl-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]azanium;dimethyl-[2-[1'-(2-phenoxyethyl)spiro[cyclohexane-1,3'-indole]-2'-ylidene]ethylidene]azanium;4-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]morpholin-4-ium
CID 157223364
4-[2-[3,3-Dimethyl-1-(3-methylbutyl)indol-2-ylidene]ethylidene]morpholin-4-ium;4-[2-[3,3-dimethyl-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]morpholin-4-ium;3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-piperidin-1-ium-1-ylideneethylidene)indole;4-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]morpholin-4-ium;1,3,3-trimethyl-2-(2-piperidin-1-ium-1-ylideneethylidene)indole;1,3,3-trimethyl-2-(2-pyrrolidin-1-ium-1-ylideneethylidene)indole
CID 159347673
2-[1-(Cyclohexylmethyl)-3,3-dimethylindol-2-ylidene]ethylidene-dimethylazanium;2-[3,3-dimethyl-1-(3-methylbutyl)indol-2-ylidene]ethylidene-dimethylazanium;2-[3,3-dimethyl-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene-dimethylazanium;dimethyl-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]azanium;bis(2-[1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene-dimethylazanium)
CID 161576921

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3,3-dimethyl-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1,3-thiazolidin-3-ium;3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-piperazin-1-ium-1-ylideneethylidene)indole;3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-pyrrolidin-1-ium-1-ylideneethylidene)indole?
The IUPAC name of 3-[2-[3,3-dimethyl-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1,3-thiazolidin-3-ium;3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-piperazin-1-ium-1-ylideneethylidene)indole;3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-pyrrolidin-1-ium-1-ylideneethylidene)indole (CID 158179363) is 3-[2-[3,3-dimethyl-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1,3-thiazolidin-3-ium;3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-piperazin-1-ium-1-ylideneethylidene)indole;3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-pyrrolidin-1-ium-1-ylideneethylidene)indole.
What is the SMILES notation for 3-[2-[3,3-dimethyl-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1,3-thiazolidin-3-ium;3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-piperazin-1-ium-1-ylideneethylidene)indole;3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-pyrrolidin-1-ium-1-ylideneethylidene)indole?
The canonical SMILES for 3-[2-[3,3-dimethyl-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1,3-thiazolidin-3-ium;3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-piperazin-1-ium-1-ylideneethylidene)indole;3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-pyrrolidin-1-ium-1-ylideneethylidene)indole is CC1(C)C(=CC=[N+]2CCCC2)N(CCOc2ccccc2)c2ccccc21.CC1(C)C(=CC=[N+]2CCNCC2)N(CCOc2ccccc2)c2ccccc21.CC1(C)C(=CC=[N+]2CCSC2)N(CCOc2ccccc2)c2ccccc21.
What is the InChIKey of 3-[2-[3,3-dimethyl-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1,3-thiazolidin-3-ium;3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-piperazin-1-ium-1-ylideneethylidene)indole;3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-pyrrolidin-1-ium-1-ylideneethylidene)indole?
The InChIKey is FYJSZTNOQMGEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N3O.C24H29N2O.C23H27N2OS/c1-24(2)21-10-6-7-11-22(21)27(18-19-28-20-8-4-3-5-9-20)23(24)12-15-26-16-13-25-14-17-26;1-24(2)21-12-6-7-13-22(21)26(18-19-27-20-10-4-3-5-11-20)23(24)14-17-25-15-8-9-16-25;1-23(2)20-10-6-7-11-21(20)25(14-16-26-19-8-4-3-5-9-19)22(23)12-13-24-15-17-27-18-24/h3-12,15,25H,13-14,16-19H2,1-2H3;3-7,10-14,17H,8-9,15-16,18-19H2,1-2H3;3-13H,14-18H2,1-2H3/q3*+1.
What are the key properties of 3-[2-[3,3-dimethyl-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1,3-thiazolidin-3-ium;3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-piperazin-1-ium-1-ylideneethylidene)indole;3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-pyrrolidin-1-ium-1-ylideneethylidene)indole?
3-[2-[3,3-dimethyl-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1,3-thiazolidin-3-ium;3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-piperazin-1-ium-1-ylideneethylidene)indole;3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-pyrrolidin-1-ium-1-ylideneethylidene)indole has a molecular weight of 1117.58 g/mol, XLogP of 12.59, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3,3-dimethyl-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1,3-thiazolidin-3-ium;3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-piperazin-1-ium-1-ylideneethylidene)indole;3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-pyrrolidin-1-ium-1-ylideneethylidene)indole is sourced from PubChem (CID 158179363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).