3-[1-[3-(diethylamino)-2-hydroxypropyl]-7-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione

C28H27F3N4O3 — CID 22410261

IUPAC3-[1-[3-(diethylamino)-2-hydroxypropyl]-7-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESCCN(CC)CC(O)Cn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2cccc(C(F)(F)F)c21
InChIInChI=1S/C28H27F3N4O3/c1-3-34(4-2)13-16(36)14-35-15-20(18-9-7-10-21(25(18)35)28(29,30)31)24-23(26(37)33-27(24)38)19-12-32-22-11-6-5-8-17(19)22/h5-12,15-16,32,36H,3-4,13-14H2,1-2H3,(H,33,37,38)
InChIKeyYAFHESUJQRVNFL-UHFFFAOYSA-N
MW524.54 g/mol
LogP4.41
Rot. Bonds8

About 3-[1-[3-(diethylamino)-2-hydroxypropyl]-7-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione

3-[1-[3-(diethylamino)-2-hydroxypropyl]-7-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 22410261) has the molecular formula C28H27F3N4O3 and a molecular weight of 524.54 g/mol. Its IUPAC name is 3-[1-[3-(diethylamino)-2-hydroxypropyl]-7-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-[3-(diethylamino)-2-hydroxypropyl]-7-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID22410261
Molecular FormulaC28H27F3N4O3
Molecular Weight524.54 g/mol
Exact Mass524.20
IUPAC Name3-[1-[3-(diethylamino)-2-hydroxypropyl]-7-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESCCN(CC)CC(O)Cn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2cccc(C(F)(F)F)c21
InChIInChI=1S/C28H27F3N4O3/c1-3-34(4-2)13-16(36)14-35-15-20(18-9-7-10-21(25(18)35)28(29,30)31)24-23(26(37)33-27(24)38)19-12-32-22-11-6-5-8-17(19)22/h5-12,15-16,32,36H,3-4,13-14H2,1-2H3,(H,33,37,38)
InChIKeyYAFHESUJQRVNFL-UHFFFAOYSA-N
XLogP4.41
TPSA90.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.54
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(diethylamino)-2-hydroxypropyl]-7-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[1-[3-(diethylamino)-2-hydroxypropyl]-7-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione (CID 22410261) is 3-[1-[3-(diethylamino)-2-hydroxypropyl]-7-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[1-[3-(diethylamino)-2-hydroxypropyl]-7-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[1-[3-(diethylamino)-2-hydroxypropyl]-7-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione is CCN(CC)CC(O)Cn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2cccc(C(F)(F)F)c21.
What is the InChIKey of 3-[1-[3-(diethylamino)-2-hydroxypropyl]-7-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is YAFHESUJQRVNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O3/c1-3-34(4-2)13-16(36)14-35-15-20(18-9-7-10-21(25(18)35)28(29,30)31)24-23(26(37)33-27(24)38)19-12-32-22-11-6-5-8-17(19)22/h5-12,15-16,32,36H,3-4,13-14H2,1-2H3,(H,33,37,38).
What are the key properties of 3-[1-[3-(diethylamino)-2-hydroxypropyl]-7-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
3-[1-[3-(diethylamino)-2-hydroxypropyl]-7-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 524.54 g/mol, XLogP of 4.41, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(diethylamino)-2-hydroxypropyl]-7-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 22410261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).