tert-butyl 10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]spiro[7,9-dihydro-6H-pyrido[1,2-a]indole-8,3'-piperidine]-1'-carboxylate

C34H35N3O5 — CID 19095892

About tert-butyl 10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]spiro[7,9-dihydro-6H-pyrido[1,2-a]indole-8,3'-piperidine]-1'-carboxylate

tert-butyl 10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]spiro[7,9-dihydro-6H-pyrido[1,2-a]indole-8,3'-piperidine]-1'-carboxylate (PubChem CID 19095892) has the molecular formula C34H35N3O5 and a molecular weight of 565.67 g/mol. Its IUPAC name is tert-butyl 10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]spiro[7,9-dihydro-6H-pyrido[1,2-a]indole-8,3'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]spiro[7,9-dihydro-6H-pyrido[1,2-a]indole-8,3'-piperidine]-1'-carboxylate
• PubChem CID: 19095892
• Molecular Formula: C34H35N3O5
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.26
• IUPAC Name: tert-butyl 10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]spiro[7,9-dihydro-6H-pyrido[1,2-a]indole-8,3'-piperidine]-1'-carboxylate
• SMILES: Cn1cc(C2=C(c3c4n(c5ccccc35)CCC3(CCCN(C(=O)OC(C)(C)C)C3)C4)C(=O)OC2=O)c2ccccc21
• InChI: InChI=1S/C34H35N3O5/c1-33(2,3)42-32(40)36-16-9-14-34(20-36)15-17-37-25-13-8-6-11-22(25)27(26(37)18-34)29-28(30(38)41-31(29)39)23-19-35(4)24-12-7-5-10-21(23)24/h5-8,10-13,19H,9,14-18,20H2,1-4H3
• InChIKey: ZUBGADVRHDFGLH-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 82.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]spiro[7,9-dihydro-6H-pyrido[1,2-a]indole-8,3'-piperidine]-1'-carboxylate?

The IUPAC name of tert-butyl 10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]spiro[7,9-dihydro-6H-pyrido[1,2-a]indole-8,3'-piperidine]-1'-carboxylate (CID 19095892) is tert-butyl 10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]spiro[7,9-dihydro-6H-pyrido[1,2-a]indole-8,3'-piperidine]-1'-carboxylate.

What is the SMILES notation for tert-butyl 10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]spiro[7,9-dihydro-6H-pyrido[1,2-a]indole-8,3'-piperidine]-1'-carboxylate?

The canonical SMILES for tert-butyl 10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]spiro[7,9-dihydro-6H-pyrido[1,2-a]indole-8,3'-piperidine]-1'-carboxylate is Cn1cc(C2=C(c3c4n(c5ccccc35)CCC3(CCCN(C(=O)OC(C)(C)C)C3)C4)C(=O)OC2=O)c2ccccc21.

What is the InChIKey of tert-butyl 10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]spiro[7,9-dihydro-6H-pyrido[1,2-a]indole-8,3'-piperidine]-1'-carboxylate?

The InChIKey is ZUBGADVRHDFGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O5/c1-33(2,3)42-32(40)36-16-9-14-34(20-36)15-17-37-25-13-8-6-11-22(25)27(26(37)18-34)29-28(30(38)41-31(29)39)23-19-35(4)24-12-7-5-10-21(23)24/h5-8,10-13,19H,9,14-18,20H2,1-4H3.

What are the key properties of tert-butyl 10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]spiro[7,9-dihydro-6H-pyrido[1,2-a]indole-8,3'-piperidine]-1'-carboxylate?

tert-butyl 10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]spiro[7,9-dihydro-6H-pyrido[1,2-a]indole-8,3'-piperidine]-1'-carboxylate has a molecular weight of 565.67 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]spiro[7,9-dihydro-6H-pyrido[1,2-a]indole-8,3'-piperidine]-1'-carboxylate is sourced from PubChem (CID 19095892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).