2-[(2E)-5-chloro-2-[(E)-3-[5-chloro-1-[2-(2-chloroanilino)-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]-N-(2-chlorophenyl)acetamide

C39H35Cl4N4O2+ — CID 21340246

IUPAC2-[(2E)-5-chloro-2-[(E)-3-[5-chloro-1-[2-(2-chloroanilino)-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]-N-(2-chlorophenyl)acetamide
SMILESCC1(C)C(/C=C/C=C2/N(CC(=O)Nc3ccccc3Cl)c3ccc(Cl)cc3C2(C)C)=[N+](CC(=O)Nc2ccccc2Cl)c2ccc(Cl)cc21
InChIInChI=1S/C39H34Cl4N4O2/c1-38(2)26-20-24(40)16-18-32(26)46(22-36(48)44-30-12-7-5-10-28(30)42)34(38)14-9-15-35-39(3,4)27-21-25(41)17-19-33(27)47(35)23-37(49)45-31-13-8-6-11-29(31)43/h5-21H,22-23H2,1-4H3,(H-,44,45,48,49)/p+1
InChIKeyHWHTVRQNMSRUIC-UHFFFAOYSA-O
MW733.55 g/mol
LogP10.19
Rot. Bonds8

About 2-[(2E)-5-chloro-2-[(E)-3-[5-chloro-1-[2-(2-chloroanilino)-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]-N-(2-chlorophenyl)acetamide

2-[(2E)-5-chloro-2-[(E)-3-[5-chloro-1-[2-(2-chloroanilino)-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]-N-(2-chlorophenyl)acetamide (PubChem CID 21340246) has the molecular formula C39H35Cl4N4O2+ and a molecular weight of 733.55 g/mol. Its IUPAC name is 2-[(2E)-5-chloro-2-[(E)-3-[5-chloro-1-[2-(2-chloroanilino)-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]-N-(2-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(2E)-5-chloro-2-[(E)-3-[5-chloro-1-[2-(2-chloroanilino)-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]-N-(2-chlorophenyl)acetamide
PubChem CID21340246
Molecular FormulaC39H35Cl4N4O2+
Molecular Weight733.55 g/mol
Exact Mass731.15
IUPAC Name2-[(2E)-5-chloro-2-[(E)-3-[5-chloro-1-[2-(2-chloroanilino)-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]-N-(2-chlorophenyl)acetamide
SMILESCC1(C)C(/C=C/C=C2/N(CC(=O)Nc3ccccc3Cl)c3ccc(Cl)cc3C2(C)C)=[N+](CC(=O)Nc2ccccc2Cl)c2ccc(Cl)cc21
InChIInChI=1S/C39H34Cl4N4O2/c1-38(2)26-20-24(40)16-18-32(26)46(22-36(48)44-30-12-7-5-10-28(30)42)34(38)14-9-15-35-39(3,4)27-21-25(41)17-19-33(27)47(35)23-37(49)45-31-13-8-6-11-29(31)43/h5-21H,22-23H2,1-4H3,(H-,44,45,48,49)/p+1
InChIKeyHWHTVRQNMSRUIC-UHFFFAOYSA-O
XLogP10.19
TPSA64.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.55
LogP ≤ 510.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-5-chloro-2-[(E)-3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-ethyl-3,3-dimethylindole iodide
CID 118731721
(2E)-5-chloro-2-[(2E,4E,6E)-7-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole
CID 169309039
(2E)-2-[(2E,4E)-5-[5-carboxy-1-(2-methoxy-2-oxoethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxy-2-oxoethyl)-3,3-dimethylindole-5-carboxylic acid
CID 59971037
N-(2-chlorophenyl)-2-[4-(2,4-dichlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 4966212
3-[(2E)-5-chloro-2-[(2E,4E)-5-[5-chloro-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium
CID 71461458
potassium 4-[(2E)-5-chloro-2-[(2E,4E,6E)-7-[5-chloro-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CID 156685332
4-[5-chloro-2-[3-[5-chloro-1-[4-(ethylaminooxysulfonyl)butyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 58700655
1-ethyl-2-[3-(1-ethyl-5-hydroxy-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-5-ol
CID 73299972
4-[5-chloro-2-[3-[5-chloro-3,3-dimethyl-1-(4-pyridin-1-ium-1-yloxysulfonylbutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 58705001
2-(5-chloro-3,3-dimethyl-2-oxoindol-1-yl)-N-(2,4-difluorophenyl)acetamide
CID 53057392
potassium 1-ethyl-2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 101190951
5-chloro-2-[2-[3-[2-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole
CID 76708691

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-5-chloro-2-[(E)-3-[5-chloro-1-[2-(2-chloroanilino)-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]-N-(2-chlorophenyl)acetamide?
The IUPAC name of 2-[(2E)-5-chloro-2-[(E)-3-[5-chloro-1-[2-(2-chloroanilino)-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]-N-(2-chlorophenyl)acetamide (CID 21340246) is 2-[(2E)-5-chloro-2-[(E)-3-[5-chloro-1-[2-(2-chloroanilino)-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]-N-(2-chlorophenyl)acetamide.
What is the SMILES notation for 2-[(2E)-5-chloro-2-[(E)-3-[5-chloro-1-[2-(2-chloroanilino)-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]-N-(2-chlorophenyl)acetamide?
The canonical SMILES for 2-[(2E)-5-chloro-2-[(E)-3-[5-chloro-1-[2-(2-chloroanilino)-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]-N-(2-chlorophenyl)acetamide is CC1(C)C(/C=C/C=C2/N(CC(=O)Nc3ccccc3Cl)c3ccc(Cl)cc3C2(C)C)=[N+](CC(=O)Nc2ccccc2Cl)c2ccc(Cl)cc21.
What is the InChIKey of 2-[(2E)-5-chloro-2-[(E)-3-[5-chloro-1-[2-(2-chloroanilino)-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]-N-(2-chlorophenyl)acetamide?
The InChIKey is HWHTVRQNMSRUIC-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H34Cl4N4O2/c1-38(2)26-20-24(40)16-18-32(26)46(22-36(48)44-30-12-7-5-10-28(30)42)34(38)14-9-15-35-39(3,4)27-21-25(41)17-19-33(27)47(35)23-37(49)45-31-13-8-6-11-29(31)43/h5-21H,22-23H2,1-4H3,(H-,44,45,48,49)/p+1.
What are the key properties of 2-[(2E)-5-chloro-2-[(E)-3-[5-chloro-1-[2-(2-chloroanilino)-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]-N-(2-chlorophenyl)acetamide?
2-[(2E)-5-chloro-2-[(E)-3-[5-chloro-1-[2-(2-chloroanilino)-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]-N-(2-chlorophenyl)acetamide has a molecular weight of 733.55 g/mol, XLogP of 10.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-5-chloro-2-[(E)-3-[5-chloro-1-[2-(2-chloroanilino)-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 21340246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).