1-ethyl-2-[(1-heptyl-3,3-dimethyl-5-methylsulfonylindol-2-ylidene)methyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-ium

C30H42N3O2S+ — CID 59916900

IUPAC1-ethyl-2-[(1-heptyl-3,3-dimethyl-5-methylsulfonylindol-2-ylidene)methyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-ium
SMILESCCCCCCCN1C(=CC2=[N+](CC)c3ncccc3C2(C)C)C(C)(C)c2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C30H42N3O2S/c1-8-10-11-12-13-19-33-25-17-16-22(36(7,34)35)20-24(25)30(5,6)27(33)21-26-29(3,4)23-15-14-18-31-28(23)32(26)9-2/h14-18,20-21H,8-13,19H2,1-7H3/q+1
InChIKeyYCCBJFKAMXBPHE-UHFFFAOYSA-N
MW508.75 g/mol
LogP6.53
Rot. Bonds9

About 1-ethyl-2-[(1-heptyl-3,3-dimethyl-5-methylsulfonylindol-2-ylidene)methyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-ium

1-ethyl-2-[(1-heptyl-3,3-dimethyl-5-methylsulfonylindol-2-ylidene)methyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-ium (PubChem CID 59916900) has the molecular formula C30H42N3O2S+ and a molecular weight of 508.75 g/mol. Its IUPAC name is 1-ethyl-2-[(1-heptyl-3,3-dimethyl-5-methylsulfonylindol-2-ylidene)methyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-ium.

Molecular Properties

Compound Name1-ethyl-2-[(1-heptyl-3,3-dimethyl-5-methylsulfonylindol-2-ylidene)methyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-ium
PubChem CID59916900
Molecular FormulaC30H42N3O2S+
Molecular Weight508.75 g/mol
Exact Mass508.30
IUPAC Name1-ethyl-2-[(1-heptyl-3,3-dimethyl-5-methylsulfonylindol-2-ylidene)methyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-ium
SMILESCCCCCCCN1C(=CC2=[N+](CC)c3ncccc3C2(C)C)C(C)(C)c2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C30H42N3O2S/c1-8-10-11-12-13-19-33-25-17-16-22(36(7,34)35)20-24(25)30(5,6)27(33)21-26-29(3,4)23-15-14-18-31-28(23)32(26)9-2/h14-18,20-21H,8-13,19H2,1-7H3/q+1
InChIKeyYCCBJFKAMXBPHE-UHFFFAOYSA-N
XLogP6.53
TPSA53.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.75
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-1-heptyl-2-[(E)-3-(1-heptyl-3,3-dimethyl-5-methylsulfonylindol-1-ium-2-yl)prop-2-enylidene]-3,3,5-trimethylindole
CID 59042800
2-[(5-bromo-1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
CID 132938463
4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 123555043
3-ethoxy-4-[(E)-(1-hexyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
CID 135022698
3-[1-hexyl-2-[[3-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4,5-dioxocyclopenten-1-yl]methylidene]-3,3-dimethylindol-5-yl]propanoic acid
CID 153294110
4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-2-[(1-hexyl-3,3-dimethyl-5-thiophen-2-ylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 59449436
1-hexyl-2-[7-(1-hexyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole;methyl sulfate
CID 88680443
6-[(2Z)-2-[[(3E)-3-[[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 13008127
6-[(2E)-2-[[3-[(E)-(1-butyl-3,3-dimethyl-5-sulfoindol-2-ylidene)methyl]-2,4-dioxocyclobutyl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 57096632
3-[(5-carbazol-9-yl-1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione
CID 130283151
(2E)-2-[(2E,4E)-5-(1-docosyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole iodide
CID 24895926
3-[(E)-[5-(5-tert-butylthiophen-2-yl)-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-hydroxycyclobut-3-ene-1,2-dione
CID 58489244

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-heptyl-3,3-dimethyl-5-methylsulfonylindol-2-ylidene)methyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-ium?
The IUPAC name of 1-ethyl-2-[(1-heptyl-3,3-dimethyl-5-methylsulfonylindol-2-ylidene)methyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-ium (CID 59916900) is 1-ethyl-2-[(1-heptyl-3,3-dimethyl-5-methylsulfonylindol-2-ylidene)methyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-ium.
What is the SMILES notation for 1-ethyl-2-[(1-heptyl-3,3-dimethyl-5-methylsulfonylindol-2-ylidene)methyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-ium?
The canonical SMILES for 1-ethyl-2-[(1-heptyl-3,3-dimethyl-5-methylsulfonylindol-2-ylidene)methyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-ium is CCCCCCCN1C(=CC2=[N+](CC)c3ncccc3C2(C)C)C(C)(C)c2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of 1-ethyl-2-[(1-heptyl-3,3-dimethyl-5-methylsulfonylindol-2-ylidene)methyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-ium?
The InChIKey is YCCBJFKAMXBPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N3O2S/c1-8-10-11-12-13-19-33-25-17-16-22(36(7,34)35)20-24(25)30(5,6)27(33)21-26-29(3,4)23-15-14-18-31-28(23)32(26)9-2/h14-18,20-21H,8-13,19H2,1-7H3/q+1.
What are the key properties of 1-ethyl-2-[(1-heptyl-3,3-dimethyl-5-methylsulfonylindol-2-ylidene)methyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-ium?
1-ethyl-2-[(1-heptyl-3,3-dimethyl-5-methylsulfonylindol-2-ylidene)methyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-ium has a molecular weight of 508.75 g/mol, XLogP of 6.53, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-heptyl-3,3-dimethyl-5-methylsulfonylindol-2-ylidene)methyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-ium is sourced from PubChem (CID 59916900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).