3-[7-[(benzylamino)methyl]-1-pyridin-4-ylindol-3-yl]-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione

C33H23FN4O3 — CID 69373516

IUPAC3-[7-[(benzylamino)methyl]-1-pyridin-4-ylindol-3-yl]-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2c(F)ccc3ccoc23)=C1c1cn(-c2ccncc2)c2c(CNCc3ccccc3)cccc12
InChIInChI=1S/C33H23FN4O3/c34-26-10-9-21-13-16-41-31(21)28(26)29-27(32(39)37-33(29)40)25-19-38(23-11-14-35-15-12-23)30-22(7-4-8-24(25)30)18-36-17-20-5-2-1-3-6-20/h1-16,19,36H,17-18H2,(H,37,39,40)
InChIKeyOVRDVERUBCJKQP-UHFFFAOYSA-N
MW542.57 g/mol
LogP5.77
Rot. Bonds7

About 3-[7-[(benzylamino)methyl]-1-pyridin-4-ylindol-3-yl]-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione

3-[7-[(benzylamino)methyl]-1-pyridin-4-ylindol-3-yl]-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione (PubChem CID 69373516) has the molecular formula C33H23FN4O3 and a molecular weight of 542.57 g/mol. Its IUPAC name is 3-[7-[(benzylamino)methyl]-1-pyridin-4-ylindol-3-yl]-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[7-[(benzylamino)methyl]-1-pyridin-4-ylindol-3-yl]-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione
PubChem CID69373516
Molecular FormulaC33H23FN4O3
Molecular Weight542.57 g/mol
Exact Mass542.18
IUPAC Name3-[7-[(benzylamino)methyl]-1-pyridin-4-ylindol-3-yl]-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2c(F)ccc3ccoc23)=C1c1cn(-c2ccncc2)c2c(CNCc3ccccc3)cccc12
InChIInChI=1S/C33H23FN4O3/c34-26-10-9-21-13-16-41-31(21)28(26)29-27(32(39)37-33(29)40)25-19-38(23-11-14-35-15-12-23)30-22(7-4-8-24(25)30)18-36-17-20-5-2-1-3-6-20/h1-16,19,36H,17-18H2,(H,37,39,40)
InChIKeyOVRDVERUBCJKQP-UHFFFAOYSA-N
XLogP5.77
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.57
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[7-[(benzylamino)methyl]-1-pyridin-4-ylindol-3-yl]-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[7-[(benzylamino)methyl]-1-pyridin-4-ylindol-3-yl]-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione (CID 69373516) is 3-[7-[(benzylamino)methyl]-1-pyridin-4-ylindol-3-yl]-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[7-[(benzylamino)methyl]-1-pyridin-4-ylindol-3-yl]-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[7-[(benzylamino)methyl]-1-pyridin-4-ylindol-3-yl]-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione is O=C1NC(=O)C(c2c(F)ccc3ccoc23)=C1c1cn(-c2ccncc2)c2c(CNCc3ccccc3)cccc12.
What is the InChIKey of 3-[7-[(benzylamino)methyl]-1-pyridin-4-ylindol-3-yl]-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione?
The InChIKey is OVRDVERUBCJKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23FN4O3/c34-26-10-9-21-13-16-41-31(21)28(26)29-27(32(39)37-33(29)40)25-19-38(23-11-14-35-15-12-23)30-22(7-4-8-24(25)30)18-36-17-20-5-2-1-3-6-20/h1-16,19,36H,17-18H2,(H,37,39,40).
What are the key properties of 3-[7-[(benzylamino)methyl]-1-pyridin-4-ylindol-3-yl]-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione?
3-[7-[(benzylamino)methyl]-1-pyridin-4-ylindol-3-yl]-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione has a molecular weight of 542.57 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(benzylamino)methyl]-1-pyridin-4-ylindol-3-yl]-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione is sourced from PubChem (CID 69373516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).