3-(6-fluoro-1-benzofuran-7-yl)-4-[1-piperidin-4-yl-5-(trifluoromethyl)indol-3-yl]pyrrole-2,5-dione;hydrochloride

C26H20ClF4N3O3 — CID 69400633

IUPAC3-(6-fluoro-1-benzofuran-7-yl)-4-[1-piperidin-4-yl-5-(trifluoromethyl)indol-3-yl]pyrrole-2,5-dione;hydrochloride
SMILESCl.O=C1NC(=O)C(c2c(F)ccc3ccoc23)=C1c1cn(C2CCNCC2)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C26H19F4N3O3.ClH/c27-18-3-1-13-7-10-36-23(13)21(18)22-20(24(34)32-25(22)35)17-12-33(15-5-8-31-9-6-15)19-4-2-14(11-16(17)19)26(28,29)30;/h1-4,7,10-12,15,31H,5-6,8-9H2,(H,32,34,35);1H
InChIKeyAOPIOBVIOOBGLQ-UHFFFAOYSA-N
MW533.91 g/mol
LogP5.46
Rot. Bonds3

About 3-(6-fluoro-1-benzofuran-7-yl)-4-[1-piperidin-4-yl-5-(trifluoromethyl)indol-3-yl]pyrrole-2,5-dione;hydrochloride

3-(6-fluoro-1-benzofuran-7-yl)-4-[1-piperidin-4-yl-5-(trifluoromethyl)indol-3-yl]pyrrole-2,5-dione;hydrochloride (PubChem CID 69400633) has the molecular formula C26H20ClF4N3O3 and a molecular weight of 533.91 g/mol. Its IUPAC name is 3-(6-fluoro-1-benzofuran-7-yl)-4-[1-piperidin-4-yl-5-(trifluoromethyl)indol-3-yl]pyrrole-2,5-dione;hydrochloride.

Molecular Properties

Compound Name3-(6-fluoro-1-benzofuran-7-yl)-4-[1-piperidin-4-yl-5-(trifluoromethyl)indol-3-yl]pyrrole-2,5-dione;hydrochloride
PubChem CID69400633
Molecular FormulaC26H20ClF4N3O3
Molecular Weight533.91 g/mol
Exact Mass533.11
IUPAC Name3-(6-fluoro-1-benzofuran-7-yl)-4-[1-piperidin-4-yl-5-(trifluoromethyl)indol-3-yl]pyrrole-2,5-dione;hydrochloride
SMILESCl.O=C1NC(=O)C(c2c(F)ccc3ccoc23)=C1c1cn(C2CCNCC2)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C26H19F4N3O3.ClH/c27-18-3-1-13-7-10-36-23(13)21(18)22-20(24(34)32-25(22)35)17-12-33(15-5-8-31-9-6-15)19-4-2-14(11-16(17)19)26(28,29)30;/h1-4,7,10-12,15,31H,5-6,8-9H2,(H,32,34,35);1H
InChIKeyAOPIOBVIOOBGLQ-UHFFFAOYSA-N
XLogP5.46
TPSA76.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.91
LogP ≤ 55.46
H-Bond Donors ≤ 52
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-(6-fluoro-1-benzofuran-7-yl)-4-[1-piperidin-4-yl-5-(trifluoromethyl)indol-3-yl]pyrrole-2,5-dione;hydrochloride?
The IUPAC name of 3-(6-fluoro-1-benzofuran-7-yl)-4-[1-piperidin-4-yl-5-(trifluoromethyl)indol-3-yl]pyrrole-2,5-dione;hydrochloride (CID 69400633) is 3-(6-fluoro-1-benzofuran-7-yl)-4-[1-piperidin-4-yl-5-(trifluoromethyl)indol-3-yl]pyrrole-2,5-dione;hydrochloride.
What is the SMILES notation for 3-(6-fluoro-1-benzofuran-7-yl)-4-[1-piperidin-4-yl-5-(trifluoromethyl)indol-3-yl]pyrrole-2,5-dione;hydrochloride?
The canonical SMILES for 3-(6-fluoro-1-benzofuran-7-yl)-4-[1-piperidin-4-yl-5-(trifluoromethyl)indol-3-yl]pyrrole-2,5-dione;hydrochloride is Cl.O=C1NC(=O)C(c2c(F)ccc3ccoc23)=C1c1cn(C2CCNCC2)c2ccc(C(F)(F)F)cc12.
What is the InChIKey of 3-(6-fluoro-1-benzofuran-7-yl)-4-[1-piperidin-4-yl-5-(trifluoromethyl)indol-3-yl]pyrrole-2,5-dione;hydrochloride?
The InChIKey is AOPIOBVIOOBGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F4N3O3.ClH/c27-18-3-1-13-7-10-36-23(13)21(18)22-20(24(34)32-25(22)35)17-12-33(15-5-8-31-9-6-15)19-4-2-14(11-16(17)19)26(28,29)30;/h1-4,7,10-12,15,31H,5-6,8-9H2,(H,32,34,35);1H.
What are the key properties of 3-(6-fluoro-1-benzofuran-7-yl)-4-[1-piperidin-4-yl-5-(trifluoromethyl)indol-3-yl]pyrrole-2,5-dione;hydrochloride?
3-(6-fluoro-1-benzofuran-7-yl)-4-[1-piperidin-4-yl-5-(trifluoromethyl)indol-3-yl]pyrrole-2,5-dione;hydrochloride has a molecular weight of 533.91 g/mol, XLogP of 5.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-1-benzofuran-7-yl)-4-[1-piperidin-4-yl-5-(trifluoromethyl)indol-3-yl]pyrrole-2,5-dione;hydrochloride is sourced from PubChem (CID 69400633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).