3-[(E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)indol-1-ium-2-yl]ethenyl]-1-methyl-2,3-dihydroindol-5-ol

C25H31N2OS+ — CID 89017941

IUPAC3-[(E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)indol-1-ium-2-yl]ethenyl]-1-methyl-2,3-dihydroindol-5-ol
SMILESCN1CC(/C=C/C2=[N+](CCCCS)c3ccccc3C2(C)C)c2cc(O)ccc21
InChIInChI=1S/C25H30N2OS/c1-25(2)21-8-4-5-9-23(21)27(14-6-7-15-29)24(25)13-10-18-17-26(3)22-12-11-19(28)16-20(18)22/h4-5,8-13,16,18H,6-7,14-15,17H2,1-3H3,(H-,28,29)/p+1/b13-10+
InChIKeyAMGWLEFECVBIIJ-JLHYYAGUSA-O
MW407.60 g/mol
LogP5.27
Rot. Bonds6

About 3-[(E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)indol-1-ium-2-yl]ethenyl]-1-methyl-2,3-dihydroindol-5-ol

3-[(E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)indol-1-ium-2-yl]ethenyl]-1-methyl-2,3-dihydroindol-5-ol (PubChem CID 89017941) has the molecular formula C25H31N2OS+ and a molecular weight of 407.60 g/mol. Its IUPAC name is 3-[(E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)indol-1-ium-2-yl]ethenyl]-1-methyl-2,3-dihydroindol-5-ol.

Molecular Properties

Compound Name3-[(E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)indol-1-ium-2-yl]ethenyl]-1-methyl-2,3-dihydroindol-5-ol
PubChem CID89017941
Molecular FormulaC25H31N2OS+
Molecular Weight407.60 g/mol
Exact Mass407.22
IUPAC Name3-[(E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)indol-1-ium-2-yl]ethenyl]-1-methyl-2,3-dihydroindol-5-ol
SMILESCN1CC(/C=C/C2=[N+](CCCCS)c3ccccc3C2(C)C)c2cc(O)ccc21
InChIInChI=1S/C25H30N2OS/c1-25(2)21-8-4-5-9-23(21)27(14-6-7-15-29)24(25)13-10-18-17-26(3)22-12-11-19(28)16-20(18)22/h4-5,8-13,16,18H,6-7,14-15,17H2,1-3H3,(H-,28,29)/p+1/b13-10+
InChIKeyAMGWLEFECVBIIJ-JLHYYAGUSA-O
XLogP5.27
TPSA26.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.60
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[(2E)-5-(cyclopropanecarbonyl)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 59100390
2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 58195778
4-[5-(carboxymethyl)-2-[3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CID 123345800
2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid
CID 102100705
(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid
CID 75535089
(2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole
CID 6913098
2-[3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-1-docosyl-3,3-dimethylindol-1-ium
CID 172916040
1-butyl-3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium
CID 23534262
6-[(2E)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
CID 171361435
4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 4090077
sodium 4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(methylcarbamoyl)indol-1-yl]butane-1-sulfonate
CID 161277742
3-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-formyloxy-3-methyl-3-(sulfomethyl)indol-1-yl]propane-1-sulfonate
CID 171765052

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)indol-1-ium-2-yl]ethenyl]-1-methyl-2,3-dihydroindol-5-ol?
The IUPAC name of 3-[(E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)indol-1-ium-2-yl]ethenyl]-1-methyl-2,3-dihydroindol-5-ol (CID 89017941) is 3-[(E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)indol-1-ium-2-yl]ethenyl]-1-methyl-2,3-dihydroindol-5-ol.
What is the SMILES notation for 3-[(E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)indol-1-ium-2-yl]ethenyl]-1-methyl-2,3-dihydroindol-5-ol?
The canonical SMILES for 3-[(E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)indol-1-ium-2-yl]ethenyl]-1-methyl-2,3-dihydroindol-5-ol is CN1CC(/C=C/C2=[N+](CCCCS)c3ccccc3C2(C)C)c2cc(O)ccc21.
What is the InChIKey of 3-[(E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)indol-1-ium-2-yl]ethenyl]-1-methyl-2,3-dihydroindol-5-ol?
The InChIKey is AMGWLEFECVBIIJ-JLHYYAGUSA-O. The full InChI is InChI=1S/C25H30N2OS/c1-25(2)21-8-4-5-9-23(21)27(14-6-7-15-29)24(25)13-10-18-17-26(3)22-12-11-19(28)16-20(18)22/h4-5,8-13,16,18H,6-7,14-15,17H2,1-3H3,(H-,28,29)/p+1/b13-10+.
What are the key properties of 3-[(E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)indol-1-ium-2-yl]ethenyl]-1-methyl-2,3-dihydroindol-5-ol?
3-[(E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)indol-1-ium-2-yl]ethenyl]-1-methyl-2,3-dihydroindol-5-ol has a molecular weight of 407.60 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)indol-1-ium-2-yl]ethenyl]-1-methyl-2,3-dihydroindol-5-ol is sourced from PubChem (CID 89017941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).