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

C27H22F6N4O3 — CID 22409693

IUPAC3-[1-[3-(dimethylamino)-2-hydroxypropyl]-5-(trifluoromethyl)indol-3-yl]-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrole-2,5-dione
SMILESCN(C)CC(O)Cn1cc(C2=C(c3c[nH]c4ccc(C(F)(F)F)cc34)C(=O)NC2=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C27H22F6N4O3/c1-36(2)10-15(38)11-37-12-19(17-8-14(27(31,32)33)4-6-21(17)37)23-22(24(39)35-25(23)40)18-9-34-20-5-3-13(7-16(18)20)26(28,29)30/h3-9,12,15,34,38H,10-11H2,1-2H3,(H,35,39,40)
InChIKeyAUEBTEKJDNYIJL-UHFFFAOYSA-N
MW564.49 g/mol
LogP4.65
Rot. Bonds6

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

3-[1-[3-(dimethylamino)-2-hydroxypropyl]-5-(trifluoromethyl)indol-3-yl]-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrole-2,5-dione (PubChem CID 22409693) has the molecular formula C27H22F6N4O3 and a molecular weight of 564.49 g/mol. Its IUPAC name is 3-[1-[3-(dimethylamino)-2-hydroxypropyl]-5-(trifluoromethyl)indol-3-yl]-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-[3-(dimethylamino)-2-hydroxypropyl]-5-(trifluoromethyl)indol-3-yl]-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrole-2,5-dione
PubChem CID22409693
Molecular FormulaC27H22F6N4O3
Molecular Weight564.49 g/mol
Exact Mass564.16
IUPAC Name3-[1-[3-(dimethylamino)-2-hydroxypropyl]-5-(trifluoromethyl)indol-3-yl]-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrole-2,5-dione
SMILESCN(C)CC(O)Cn1cc(C2=C(c3c[nH]c4ccc(C(F)(F)F)cc34)C(=O)NC2=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C27H22F6N4O3/c1-36(2)10-15(38)11-37-12-19(17-8-14(27(31,32)33)4-6-21(17)37)23-22(24(39)35-25(23)40)18-9-34-20-5-3-13(7-16(18)20)26(28,29)30/h3-9,12,15,34,38H,10-11H2,1-2H3,(H,35,39,40)
InChIKeyAUEBTEKJDNYIJL-UHFFFAOYSA-N
XLogP4.65
TPSA90.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.49
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[1-[3-(dimethylamino)-2-hydroxypropyl]-5-(trifluoromethyl)indol-3-yl]-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(dimethylamino)-2-hydroxypropyl]-5-(trifluoromethyl)indol-3-yl]-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrole-2,5-dione?
The IUPAC name of 3-[1-[3-(dimethylamino)-2-hydroxypropyl]-5-(trifluoromethyl)indol-3-yl]-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrole-2,5-dione (CID 22409693) is 3-[1-[3-(dimethylamino)-2-hydroxypropyl]-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-(dimethylamino)-2-hydroxypropyl]-5-(trifluoromethyl)indol-3-yl]-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-[1-[3-(dimethylamino)-2-hydroxypropyl]-5-(trifluoromethyl)indol-3-yl]-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrole-2,5-dione is CN(C)CC(O)Cn1cc(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-(dimethylamino)-2-hydroxypropyl]-5-(trifluoromethyl)indol-3-yl]-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrole-2,5-dione?
The InChIKey is AUEBTEKJDNYIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F6N4O3/c1-36(2)10-15(38)11-37-12-19(17-8-14(27(31,32)33)4-6-21(17)37)23-22(24(39)35-25(23)40)18-9-34-20-5-3-13(7-16(18)20)26(28,29)30/h3-9,12,15,34,38H,10-11H2,1-2H3,(H,35,39,40).
What are the key properties of 3-[1-[3-(dimethylamino)-2-hydroxypropyl]-5-(trifluoromethyl)indol-3-yl]-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrole-2,5-dione?
3-[1-[3-(dimethylamino)-2-hydroxypropyl]-5-(trifluoromethyl)indol-3-yl]-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrole-2,5-dione has a molecular weight of 564.49 g/mol, XLogP of 4.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(dimethylamino)-2-hydroxypropyl]-5-(trifluoromethyl)indol-3-yl]-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 22409693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).