[(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-3-oxo-1-benzofuran-4-yl] N,N-dimethylcarbamate

C26H29N3O6 — CID 46185489

About [(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-3-oxo-1-benzofuran-4-yl] N,N-dimethylcarbamate

[(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-3-oxo-1-benzofuran-4-yl] N,N-dimethylcarbamate (PubChem CID 46185489) has the molecular formula C26H29N3O6 and a molecular weight of 479.53 g/mol. Its IUPAC name is [(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-3-oxo-1-benzofuran-4-yl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-3-oxo-1-benzofuran-4-yl] N,N-dimethylcarbamate
• PubChem CID: 46185489
• Molecular Formula: C26H29N3O6
• Molecular Weight: 479.53 g/mol
• Exact Mass: 479.21
• IUPAC Name: [(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-3-oxo-1-benzofuran-4-yl] N,N-dimethylcarbamate
• SMILES: COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(OC(=O)N(C)C)c3C1=O)cn2CCCN(C)C
• InChI: InChI=1S/C26H29N3O6/c1-27(2)9-6-10-29-15-16(19-14-18(33-5)7-8-20(19)29)11-23-25(31)24-21(34-23)12-17(30)13-22(24)35-26(32)28(3)4/h7-8,11-15,30H,6,9-10H2,1-5H3/b23-11-
• InChIKey: MICSOFBCHYIRTA-KSEXSDGBSA-N
• XLogP: 3.98
• TPSA: 93.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.53
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-3-oxo-1-benzofuran-4-yl] N,N-dimethylcarbamate?

The IUPAC name of [(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-3-oxo-1-benzofuran-4-yl] N,N-dimethylcarbamate (CID 46185489) is [(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-3-oxo-1-benzofuran-4-yl] N,N-dimethylcarbamate.

What is the SMILES notation for [(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-3-oxo-1-benzofuran-4-yl] N,N-dimethylcarbamate?

The canonical SMILES for [(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-3-oxo-1-benzofuran-4-yl] N,N-dimethylcarbamate is COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(OC(=O)N(C)C)c3C1=O)cn2CCCN(C)C.

What is the InChIKey of [(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-3-oxo-1-benzofuran-4-yl] N,N-dimethylcarbamate?

The InChIKey is MICSOFBCHYIRTA-KSEXSDGBSA-N. The full InChI is InChI=1S/C26H29N3O6/c1-27(2)9-6-10-29-15-16(19-14-18(33-5)7-8-20(19)29)11-23-25(31)24-21(34-23)12-17(30)13-22(24)35-26(32)28(3)4/h7-8,11-15,30H,6,9-10H2,1-5H3/b23-11-.

What are the key properties of [(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-3-oxo-1-benzofuran-4-yl] N,N-dimethylcarbamate?

[(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-3-oxo-1-benzofuran-4-yl] N,N-dimethylcarbamate has a molecular weight of 479.53 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-3-oxo-1-benzofuran-4-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 46185489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).