3-[1-[3-(diethylamino)propyl]-5-(trifluoromethyl)indol-3-yl]-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrole-2,5-dione

C29H26F6N4O2 — CID 22410399

IUPAC3-[1-[3-(diethylamino)propyl]-5-(trifluoromethyl)indol-3-yl]-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrole-2,5-dione
SMILESCCN(CC)CCCn1cc(C2=C(c3c[nH]c4ccc(C(F)(F)F)cc34)C(=O)NC2=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C29H26F6N4O2/c1-3-38(4-2)10-5-11-39-15-21(19-13-17(29(33,34)35)7-9-23(19)39)25-24(26(40)37-27(25)41)20-14-36-22-8-6-16(12-18(20)22)28(30,31)32/h6-9,12-15,36H,3-5,10-11H2,1-2H3,(H,37,40,41)
InChIKeyHVFXSDRHEXAPFV-UHFFFAOYSA-N
MW576.54 g/mol
LogP6.46
Rot. Bonds8

About 3-[1-[3-(diethylamino)propyl]-5-(trifluoromethyl)indol-3-yl]-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrole-2,5-dione

3-[1-[3-(diethylamino)propyl]-5-(trifluoromethyl)indol-3-yl]-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrole-2,5-dione (PubChem CID 22410399) has the molecular formula C29H26F6N4O2 and a molecular weight of 576.54 g/mol. Its IUPAC name is 3-[1-[3-(diethylamino)propyl]-5-(trifluoromethyl)indol-3-yl]-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-[3-(diethylamino)propyl]-5-(trifluoromethyl)indol-3-yl]-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrole-2,5-dione
PubChem CID22410399
Molecular FormulaC29H26F6N4O2
Molecular Weight576.54 g/mol
Exact Mass576.20
IUPAC Name3-[1-[3-(diethylamino)propyl]-5-(trifluoromethyl)indol-3-yl]-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrole-2,5-dione
SMILESCCN(CC)CCCn1cc(C2=C(c3c[nH]c4ccc(C(F)(F)F)cc34)C(=O)NC2=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C29H26F6N4O2/c1-3-38(4-2)10-5-11-39-15-21(19-13-17(29(33,34)35)7-9-23(19)39)25-24(26(40)37-27(25)41)20-14-36-22-8-6-16(12-18(20)22)28(30,31)32/h6-9,12-15,36H,3-5,10-11H2,1-2H3,(H,37,40,41)
InChIKeyHVFXSDRHEXAPFV-UHFFFAOYSA-N
XLogP6.46
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.54
LogP ≤ 56.46
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-[1-[2-(diethylamino)ethyl]-5-fluoroindol-3-yl]-4-(5-fluoro-1H-indol-3-yl)pyrrole-2,5-dione
CID 22410630
3-[1-(3-aminopropyl)-5-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410266
3-[1-[3-(dimethylamino)-2-hydroxypropyl]-5-(trifluoromethyl)indol-3-yl]-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrole-2,5-dione
CID 22409693
2-[3-[3-[2,5-dioxo-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrol-3-yl]-5-(trifluoromethyl)indol-1-yl]propyl]-1-nitroguanidine
CID 22409760
3-[1-[3-(diethylamino)propyl]-6-hydroxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410556
3-[1-[2-(dimethylamino)ethyl]-6-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409890
3-[1-(3-hydroxypropyl)-5-methylindol-3-yl]-4-(5-methyl-1H-indol-3-yl)pyrrole-2,5-dione
CID 22410438
3-[5-(dimethylamino)-1-[3-(ethylamino)propyl]indol-3-yl]-4-[5-(dimethylamino)-1H-indol-3-yl]pyrrole-2,5-dione
CID 22409690
3-[1-(3-aminopropyl)-5-bromoindol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione
CID 22409840
3-[1-[3-(diethylamino)propyl]-4,5-dimethoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409408
3-(5,6-dimethoxy-1H-indol-3-yl)-4-[1-[3-(dimethylamino)propyl]-5,6-dimethoxyindol-3-yl]pyrrole-2,5-dione
CID 22410220
3-[1-[3-(diethylamino)propyl]-4-phenylmethoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409474

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(diethylamino)propyl]-5-(trifluoromethyl)indol-3-yl]-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrole-2,5-dione?
The IUPAC name of 3-[1-[3-(diethylamino)propyl]-5-(trifluoromethyl)indol-3-yl]-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrole-2,5-dione (CID 22410399) is 3-[1-[3-(diethylamino)propyl]-5-(trifluoromethyl)indol-3-yl]-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-[1-[3-(diethylamino)propyl]-5-(trifluoromethyl)indol-3-yl]-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-[1-[3-(diethylamino)propyl]-5-(trifluoromethyl)indol-3-yl]-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrole-2,5-dione is CCN(CC)CCCn1cc(C2=C(c3c[nH]c4ccc(C(F)(F)F)cc34)C(=O)NC2=O)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 3-[1-[3-(diethylamino)propyl]-5-(trifluoromethyl)indol-3-yl]-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrole-2,5-dione?
The InChIKey is HVFXSDRHEXAPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F6N4O2/c1-3-38(4-2)10-5-11-39-15-21(19-13-17(29(33,34)35)7-9-23(19)39)25-24(26(40)37-27(25)41)20-14-36-22-8-6-16(12-18(20)22)28(30,31)32/h6-9,12-15,36H,3-5,10-11H2,1-2H3,(H,37,40,41).
What are the key properties of 3-[1-[3-(diethylamino)propyl]-5-(trifluoromethyl)indol-3-yl]-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrole-2,5-dione?
3-[1-[3-(diethylamino)propyl]-5-(trifluoromethyl)indol-3-yl]-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrole-2,5-dione has a molecular weight of 576.54 g/mol, XLogP of 6.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(diethylamino)propyl]-5-(trifluoromethyl)indol-3-yl]-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 22410399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).