5-chloro-2-[3-(6-chloro-3-ethyl-1,1-dimethylinden-2-yl)prop-2-enylidene]-1-ethyl-3,3-dimethylindole

C28H31Cl2N — CID 59924539

IUPAC5-chloro-2-[3-(6-chloro-3-ethyl-1,1-dimethylinden-2-yl)prop-2-enylidene]-1-ethyl-3,3-dimethylindole
SMILESCCC1=C(C=CC=C2N(CC)c3ccc(Cl)cc3C2(C)C)C(C)(C)c2cc(Cl)ccc21
InChIInChI=1S/C28H31Cl2N/c1-7-20-21-14-12-18(29)16-23(21)27(3,4)22(20)10-9-11-26-28(5,6)24-17-19(30)13-15-25(24)31(26)8-2/h9-17H,7-8H2,1-6H3
InChIKeyMGQZBVIFBAKOPB-UHFFFAOYSA-N
MW452.47 g/mol
LogP8.71
Rot. Bonds4

About 5-chloro-2-[3-(6-chloro-3-ethyl-1,1-dimethylinden-2-yl)prop-2-enylidene]-1-ethyl-3,3-dimethylindole

5-chloro-2-[3-(6-chloro-3-ethyl-1,1-dimethylinden-2-yl)prop-2-enylidene]-1-ethyl-3,3-dimethylindole (PubChem CID 59924539) has the molecular formula C28H31Cl2N and a molecular weight of 452.47 g/mol. Its IUPAC name is 5-chloro-2-[3-(6-chloro-3-ethyl-1,1-dimethylinden-2-yl)prop-2-enylidene]-1-ethyl-3,3-dimethylindole.

Molecular Properties

Compound Name5-chloro-2-[3-(6-chloro-3-ethyl-1,1-dimethylinden-2-yl)prop-2-enylidene]-1-ethyl-3,3-dimethylindole
PubChem CID59924539
Molecular FormulaC28H31Cl2N
Molecular Weight452.47 g/mol
Exact Mass451.18
IUPAC Name5-chloro-2-[3-(6-chloro-3-ethyl-1,1-dimethylinden-2-yl)prop-2-enylidene]-1-ethyl-3,3-dimethylindole
SMILESCCC1=C(C=CC=C2N(CC)c3ccc(Cl)cc3C2(C)C)C(C)(C)c2cc(Cl)ccc21
InChIInChI=1S/C28H31Cl2N/c1-7-20-21-14-12-18(29)16-23(21)27(3,4)22(20)10-9-11-26-28(5,6)24-17-19(30)13-15-25(24)31(26)8-2/h9-17H,7-8H2,1-6H3
InChIKeyMGQZBVIFBAKOPB-UHFFFAOYSA-N
XLogP8.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.47
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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
2-[3-(5-chloro-3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium
CID 76689810
3-[(2E)-5-hydroxy-2-[(E)-3-[6-hydroxy-1,1-dimethyl-3-(sulfomethyl)inden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
CID 59966772
[(2E,5E)-5-[(2Z)-2-(5-chloro-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(2E)-2-(5-chloro-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 123148936
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
methyl 2-[2-[(1E,3E,5E,7E)-7-[1-(2-methoxy-2-oxoethyl)-3,3,5-trimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3,5-trimethylinden-1-yl]acetate
CID 59878162
5-chloro-2-[2-[2-chloro-3-[2-(6-chloro-1,1,3-trimethylinden-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;(2E)-2-[(E)-3-[1,1-dimethyl-3-(3-phenoxypropyl)inden-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenoxypropyl)indole
CID 91060884
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
(2E)-2-[(E)-3-(1-benzyl-1,3-dimethylcyclopenta[a]naphthalen-2-yl)prop-2-enylidene]-5-chloro-1,3,3-trimethylindole
CID 58587024
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
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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-(6-chloro-3-ethyl-1,1-dimethylinden-2-yl)prop-2-enylidene]-1-ethyl-3,3-dimethylindole?
The IUPAC name of 5-chloro-2-[3-(6-chloro-3-ethyl-1,1-dimethylinden-2-yl)prop-2-enylidene]-1-ethyl-3,3-dimethylindole (CID 59924539) is 5-chloro-2-[3-(6-chloro-3-ethyl-1,1-dimethylinden-2-yl)prop-2-enylidene]-1-ethyl-3,3-dimethylindole.
What is the SMILES notation for 5-chloro-2-[3-(6-chloro-3-ethyl-1,1-dimethylinden-2-yl)prop-2-enylidene]-1-ethyl-3,3-dimethylindole?
The canonical SMILES for 5-chloro-2-[3-(6-chloro-3-ethyl-1,1-dimethylinden-2-yl)prop-2-enylidene]-1-ethyl-3,3-dimethylindole is CCC1=C(C=CC=C2N(CC)c3ccc(Cl)cc3C2(C)C)C(C)(C)c2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-2-[3-(6-chloro-3-ethyl-1,1-dimethylinden-2-yl)prop-2-enylidene]-1-ethyl-3,3-dimethylindole?
The InChIKey is MGQZBVIFBAKOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N/c1-7-20-21-14-12-18(29)16-23(21)27(3,4)22(20)10-9-11-26-28(5,6)24-17-19(30)13-15-25(24)31(26)8-2/h9-17H,7-8H2,1-6H3.
What are the key properties of 5-chloro-2-[3-(6-chloro-3-ethyl-1,1-dimethylinden-2-yl)prop-2-enylidene]-1-ethyl-3,3-dimethylindole?
5-chloro-2-[3-(6-chloro-3-ethyl-1,1-dimethylinden-2-yl)prop-2-enylidene]-1-ethyl-3,3-dimethylindole has a molecular weight of 452.47 g/mol, XLogP of 8.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-(6-chloro-3-ethyl-1,1-dimethylinden-2-yl)prop-2-enylidene]-1-ethyl-3,3-dimethylindole is sourced from PubChem (CID 59924539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).