3-(1H-indol-3-yl)-4-[5-(4-prop-2-enoylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione

C26H21F3N4O3 — CID 150773469

IUPAC3-(1H-indol-3-yl)-4-[5-(4-prop-2-enoylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESC=CC(=O)N1CCN(c2ccc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1
InChIInChI=1S/C26H21F3N4O3/c1-2-21(34)33-11-9-32(10-12-33)15-7-8-19(26(27,28)29)17(13-15)22-23(25(36)31-24(22)35)18-14-30-20-6-4-3-5-16(18)20/h2-8,13-14,30H,1,9-12H2,(H,31,35,36)
InChIKeyKAIWXKBZNMXPEK-UHFFFAOYSA-N
MW494.47 g/mol
LogP3.59
Rot. Bonds4

About 3-(1H-indol-3-yl)-4-[5-(4-prop-2-enoylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione

3-(1H-indol-3-yl)-4-[5-(4-prop-2-enoylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione (PubChem CID 150773469) has the molecular formula C26H21F3N4O3 and a molecular weight of 494.47 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-4-[5-(4-prop-2-enoylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-4-[5-(4-prop-2-enoylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione
PubChem CID150773469
Molecular FormulaC26H21F3N4O3
Molecular Weight494.47 g/mol
Exact Mass494.16
IUPAC Name3-(1H-indol-3-yl)-4-[5-(4-prop-2-enoylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESC=CC(=O)N1CCN(c2ccc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1
InChIInChI=1S/C26H21F3N4O3/c1-2-21(34)33-11-9-32(10-12-33)15-7-8-19(26(27,28)29)17(13-15)22-23(25(36)31-24(22)35)18-14-30-20-6-4-3-5-16(18)20/h2-8,13-14,30H,1,9-12H2,(H,31,35,36)
InChIKeyKAIWXKBZNMXPEK-UHFFFAOYSA-N
XLogP3.59
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.47
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-4-[5-(4-prop-2-enoylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-(1H-indol-3-yl)-4-[5-(4-prop-2-enoylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione (CID 150773469) is 3-(1H-indol-3-yl)-4-[5-(4-prop-2-enoylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(1H-indol-3-yl)-4-[5-(4-prop-2-enoylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(1H-indol-3-yl)-4-[5-(4-prop-2-enoylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione is C=CC(=O)N1CCN(c2ccc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1.
What is the InChIKey of 3-(1H-indol-3-yl)-4-[5-(4-prop-2-enoylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The InChIKey is KAIWXKBZNMXPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O3/c1-2-21(34)33-11-9-32(10-12-33)15-7-8-19(26(27,28)29)17(13-15)22-23(25(36)31-24(22)35)18-14-30-20-6-4-3-5-16(18)20/h2-8,13-14,30H,1,9-12H2,(H,31,35,36).
What are the key properties of 3-(1H-indol-3-yl)-4-[5-(4-prop-2-enoylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
3-(1H-indol-3-yl)-4-[5-(4-prop-2-enoylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione has a molecular weight of 494.47 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-4-[5-(4-prop-2-enoylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 150773469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).