2-[formyl-[[1'-(1H-indol-4-ylmethyl)-6-methylspiro[2H-1-benzofuran-3,4'-piperidine]-7-yl]methyl]amino]-N-methyl-5-oxopentanamide

C30H36N4O4 — CID 169201014

About 2-[formyl-[[1'-(1H-indol-4-ylmethyl)-6-methylspiro[2H-1-benzofuran-3,4'-piperidine]-7-yl]methyl]amino]-N-methyl-5-oxopentanamide

2-[formyl-[[1'-(1H-indol-4-ylmethyl)-6-methylspiro[2H-1-benzofuran-3,4'-piperidine]-7-yl]methyl]amino]-N-methyl-5-oxopentanamide (PubChem CID 169201014) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is 2-[formyl-[[1'-(1H-indol-4-ylmethyl)-6-methylspiro[2H-1-benzofuran-3,4'-piperidine]-7-yl]methyl]amino]-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: 2-[formyl-[[1'-(1H-indol-4-ylmethyl)-6-methylspiro[2H-1-benzofuran-3,4'-piperidine]-7-yl]methyl]amino]-N-methyl-5-oxopentanamide
• PubChem CID: 169201014
• Molecular Formula: C30H36N4O4
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.27
• IUPAC Name: 2-[formyl-[[1'-(1H-indol-4-ylmethyl)-6-methylspiro[2H-1-benzofuran-3,4'-piperidine]-7-yl]methyl]amino]-N-methyl-5-oxopentanamide
• SMILES: CNC(=O)C(CCC=O)N(C=O)Cc1c(C)ccc2c1OCC21CCN(Cc2cccc3[nH]ccc23)CC1
• InChI: InChI=1S/C30H36N4O4/c1-21-8-9-25-28(24(21)18-34(20-36)27(7-4-16-35)29(37)31-2)38-19-30(25)11-14-33(15-12-30)17-22-5-3-6-26-23(22)10-13-32-26/h3,5-6,8-10,13,16,20,27,32H,4,7,11-12,14-15,17-19H2,1-2H3,(H,31,37)
• InChIKey: UFFUPWLTRRJKKK-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 94.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[formyl-[[1'-(1H-indol-4-ylmethyl)-6-methylspiro[2H-1-benzofuran-3,4'-piperidine]-7-yl]methyl]amino]-N-methyl-5-oxopentanamide?

The IUPAC name of 2-[formyl-[[1'-(1H-indol-4-ylmethyl)-6-methylspiro[2H-1-benzofuran-3,4'-piperidine]-7-yl]methyl]amino]-N-methyl-5-oxopentanamide (CID 169201014) is 2-[formyl-[[1'-(1H-indol-4-ylmethyl)-6-methylspiro[2H-1-benzofuran-3,4'-piperidine]-7-yl]methyl]amino]-N-methyl-5-oxopentanamide.

What is the SMILES notation for 2-[formyl-[[1'-(1H-indol-4-ylmethyl)-6-methylspiro[2H-1-benzofuran-3,4'-piperidine]-7-yl]methyl]amino]-N-methyl-5-oxopentanamide?

The canonical SMILES for 2-[formyl-[[1'-(1H-indol-4-ylmethyl)-6-methylspiro[2H-1-benzofuran-3,4'-piperidine]-7-yl]methyl]amino]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)N(C=O)Cc1c(C)ccc2c1OCC21CCN(Cc2cccc3[nH]ccc23)CC1.

What is the InChIKey of 2-[formyl-[[1'-(1H-indol-4-ylmethyl)-6-methylspiro[2H-1-benzofuran-3,4'-piperidine]-7-yl]methyl]amino]-N-methyl-5-oxopentanamide?

The InChIKey is UFFUPWLTRRJKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4/c1-21-8-9-25-28(24(21)18-34(20-36)27(7-4-16-35)29(37)31-2)38-19-30(25)11-14-33(15-12-30)17-22-5-3-6-26-23(22)10-13-32-26/h3,5-6,8-10,13,16,20,27,32H,4,7,11-12,14-15,17-19H2,1-2H3,(H,31,37).

What are the key properties of 2-[formyl-[[1'-(1H-indol-4-ylmethyl)-6-methylspiro[2H-1-benzofuran-3,4'-piperidine]-7-yl]methyl]amino]-N-methyl-5-oxopentanamide?

2-[formyl-[[1'-(1H-indol-4-ylmethyl)-6-methylspiro[2H-1-benzofuran-3,4'-piperidine]-7-yl]methyl]amino]-N-methyl-5-oxopentanamide has a molecular weight of 516.64 g/mol, XLogP of 3.45, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[formyl-[[1'-(1H-indol-4-ylmethyl)-6-methylspiro[2H-1-benzofuran-3,4'-piperidine]-7-yl]methyl]amino]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 169201014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).