4-[3-[(Z)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylindol-4-yl]-N-[3-(dimethylamino)propyl]benzamide

C30H29N3O5 — CID 69002046

About 4-[3-[(Z)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylindol-4-yl]-N-[3-(dimethylamino)propyl]benzamide

4-[3-[(Z)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylindol-4-yl]-N-[3-(dimethylamino)propyl]benzamide (PubChem CID 69002046) has the molecular formula C30H29N3O5 and a molecular weight of 511.58 g/mol. Its IUPAC name is 4-[3-[(Z)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylindol-4-yl]-N-[3-(dimethylamino)propyl]benzamide.

Molecular Properties

• Compound Name: 4-[3-[(Z)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylindol-4-yl]-N-[3-(dimethylamino)propyl]benzamide
• PubChem CID: 69002046
• Molecular Formula: C30H29N3O5
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.21
• IUPAC Name: 4-[3-[(Z)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylindol-4-yl]-N-[3-(dimethylamino)propyl]benzamide
• SMILES: CN(C)CCCNC(=O)c1ccc(-c2cccc3c2c(/C=C2\Oc4cc(O)cc(O)c4C2=O)cn3C)cc1
• InChI: InChI=1S/C30H29N3O5/c1-32(2)13-5-12-31-30(37)19-10-8-18(9-11-19)22-6-4-7-23-27(22)20(17-33(23)3)14-26-29(36)28-24(35)15-21(34)16-25(28)38-26/h4,6-11,14-17,34-35H,5,12-13H2,1-3H3,(H,31,37)/b26-14-
• InChIKey: UYRPFQXXISETIA-WGARJPEWSA-N
• XLogP: 4.55
• TPSA: 104.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(Z)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylindol-4-yl]-N-[3-(dimethylamino)propyl]benzamide?

The IUPAC name of 4-[3-[(Z)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylindol-4-yl]-N-[3-(dimethylamino)propyl]benzamide (CID 69002046) is 4-[3-[(Z)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylindol-4-yl]-N-[3-(dimethylamino)propyl]benzamide.

What is the SMILES notation for 4-[3-[(Z)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylindol-4-yl]-N-[3-(dimethylamino)propyl]benzamide?

The canonical SMILES for 4-[3-[(Z)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylindol-4-yl]-N-[3-(dimethylamino)propyl]benzamide is CN(C)CCCNC(=O)c1ccc(-c2cccc3c2c(/C=C2\Oc4cc(O)cc(O)c4C2=O)cn3C)cc1.

What is the InChIKey of 4-[3-[(Z)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylindol-4-yl]-N-[3-(dimethylamino)propyl]benzamide?

The InChIKey is UYRPFQXXISETIA-WGARJPEWSA-N. The full InChI is InChI=1S/C30H29N3O5/c1-32(2)13-5-12-31-30(37)19-10-8-18(9-11-19)22-6-4-7-23-27(22)20(17-33(23)3)14-26-29(36)28-24(35)15-21(34)16-25(28)38-26/h4,6-11,14-17,34-35H,5,12-13H2,1-3H3,(H,31,37)/b26-14-.

What are the key properties of 4-[3-[(Z)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylindol-4-yl]-N-[3-(dimethylamino)propyl]benzamide?

4-[3-[(Z)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylindol-4-yl]-N-[3-(dimethylamino)propyl]benzamide has a molecular weight of 511.58 g/mol, XLogP of 4.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(Z)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylindol-4-yl]-N-[3-(dimethylamino)propyl]benzamide is sourced from PubChem (CID 69002046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).