2-[[1-[2-(azepan-1-yl)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]indene-1,3-dione

C28H28N2O3 — CID 126135902

About 2-[[1-[2-(azepan-1-yl)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]indene-1,3-dione

2-[[1-[2-(azepan-1-yl)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]indene-1,3-dione (PubChem CID 126135902) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is 2-[[1-[2-(azepan-1-yl)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]indene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[1-[2-(azepan-1-yl)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]indene-1,3-dione
• PubChem CID: 126135902
• Molecular Formula: C28H28N2O3
• Molecular Weight: 440.54 g/mol
• Exact Mass: 440.21
• IUPAC Name: 2-[[1-[2-(azepan-1-yl)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]indene-1,3-dione
• SMILES: CCc1cccc2c(C=C3C(=O)c4ccccc4C3=O)cn(CC(=O)N3CCCCCC3)c12
• InChI: InChI=1S/C28H28N2O3/c1-2-19-10-9-13-21-20(16-24-27(32)22-11-5-6-12-23(22)28(24)33)17-30(26(19)21)18-25(31)29-14-7-3-4-8-15-29/h5-6,9-13,16-17H,2-4,7-8,14-15,18H2,1H3
• InChIKey: URZMSRGDMFLRSF-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 59.38 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.54
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(azepan-1-yl)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]indene-1,3-dione?

The IUPAC name of 2-[[1-[2-(azepan-1-yl)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]indene-1,3-dione (CID 126135902) is 2-[[1-[2-(azepan-1-yl)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]indene-1,3-dione.

What is the SMILES notation for 2-[[1-[2-(azepan-1-yl)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]indene-1,3-dione?

The canonical SMILES for 2-[[1-[2-(azepan-1-yl)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]indene-1,3-dione is CCc1cccc2c(C=C3C(=O)c4ccccc4C3=O)cn(CC(=O)N3CCCCCC3)c12.

What is the InChIKey of 2-[[1-[2-(azepan-1-yl)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]indene-1,3-dione?

The InChIKey is URZMSRGDMFLRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-2-19-10-9-13-21-20(16-24-27(32)22-11-5-6-12-23(22)28(24)33)17-30(26(19)21)18-25(31)29-14-7-3-4-8-15-29/h5-6,9-13,16-17H,2-4,7-8,14-15,18H2,1H3.

What are the key properties of 2-[[1-[2-(azepan-1-yl)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]indene-1,3-dione?

2-[[1-[2-(azepan-1-yl)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]indene-1,3-dione has a molecular weight of 440.54 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-(azepan-1-yl)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 126135902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).