3-[1-[2-(dimethylamino)ethyl]-6-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione

C25H21F3N4O2 — CID 22409890

IUPAC3-[1-[2-(dimethylamino)ethyl]-6-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESCN(C)CCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C25H21F3N4O2/c1-31(2)9-10-32-13-18(16-8-7-14(11-20(16)32)25(26,27)28)22-21(23(33)30-24(22)34)17-12-29-19-6-4-3-5-15(17)19/h3-8,11-13,29H,9-10H2,1-2H3,(H,30,33,34)
InChIKeyXTKNYSOBVYOYTC-UHFFFAOYSA-N
MW466.46 g/mol
LogP4.27
Rot. Bonds5

About 3-[1-[2-(dimethylamino)ethyl]-6-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione

3-[1-[2-(dimethylamino)ethyl]-6-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 22409890) has the molecular formula C25H21F3N4O2 and a molecular weight of 466.46 g/mol. Its IUPAC name is 3-[1-[2-(dimethylamino)ethyl]-6-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-[2-(dimethylamino)ethyl]-6-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID22409890
Molecular FormulaC25H21F3N4O2
Molecular Weight466.46 g/mol
Exact Mass466.16
IUPAC Name3-[1-[2-(dimethylamino)ethyl]-6-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESCN(C)CCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C25H21F3N4O2/c1-31(2)9-10-32-13-18(16-8-7-14(11-20(16)32)25(26,27)28)22-21(23(33)30-24(22)34)17-12-29-19-6-4-3-5-15(17)19/h3-8,11-13,29H,9-10H2,1-2H3,(H,30,33,34)
InChIKeyXTKNYSOBVYOYTC-UHFFFAOYSA-N
XLogP4.27
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[6-amino-1-[2-(dimethylamino)ethyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410652
3-[5-bromo-1-[2-(dimethylamino)ethyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409275
3-[1-(2,3-dihydroxypropyl)-6-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409458
N-[1-[2-(dimethylamino)ethyl]-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-6-yl]acetamide
CID 22410110
3-[1-(3-aminopropyl)-5-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410266
3-[1-[2-(dimethylamino)ethyl]-4-fluoroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410454
3-[1-[3-(diethylamino)propyl]-5-(trifluoromethyl)indol-3-yl]-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrole-2,5-dione
CID 22410399
3-[6-fluoro-1-(3-hydroxypropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410487
3-[1-[3-(diethylamino)propyl]-6-hydroxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410556
3-[1-[3-(dimethylamino)-2-hydroxypropyl]-5-(trifluoromethyl)indol-3-yl]-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrole-2,5-dione
CID 22409693
3-[1-(2,3-dihydroxypropyl)-6-(dimethylamino)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410165
3-[1-[2-(dimethylamino)ethyl]-5-phenylmethoxyindol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione
CID 22409597

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(dimethylamino)ethyl]-6-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[1-[2-(dimethylamino)ethyl]-6-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione (CID 22409890) is 3-[1-[2-(dimethylamino)ethyl]-6-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[1-[2-(dimethylamino)ethyl]-6-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[1-[2-(dimethylamino)ethyl]-6-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione is CN(C)CCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 3-[1-[2-(dimethylamino)ethyl]-6-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is XTKNYSOBVYOYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O2/c1-31(2)9-10-32-13-18(16-8-7-14(11-20(16)32)25(26,27)28)22-21(23(33)30-24(22)34)17-12-29-19-6-4-3-5-15(17)19/h3-8,11-13,29H,9-10H2,1-2H3,(H,30,33,34).
What are the key properties of 3-[1-[2-(dimethylamino)ethyl]-6-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
3-[1-[2-(dimethylamino)ethyl]-6-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 466.46 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(dimethylamino)ethyl]-6-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 22409890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).