2-(2,3-dihydro-1H-inden-2-yl)-1-[2-[5-(2-nitrophenyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone

C30H31N3O5 — CID 3706628

About 2-(2,3-dihydro-1H-inden-2-yl)-1-[2-[5-(2-nitrophenyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone

2-(2,3-dihydro-1H-inden-2-yl)-1-[2-[5-(2-nitrophenyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone (PubChem CID 3706628) has the molecular formula C30H31N3O5 and a molecular weight of 513.59 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-2-yl)-1-[2-[5-(2-nitrophenyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone.

Molecular Properties

• Compound Name: 2-(2,3-dihydro-1H-inden-2-yl)-1-[2-[5-(2-nitrophenyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone
• PubChem CID: 3706628
• Molecular Formula: C30H31N3O5
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.23
• IUPAC Name: 2-(2,3-dihydro-1H-inden-2-yl)-1-[2-[5-(2-nitrophenyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone
• SMILES: O=C(CC1Cc2ccccc2C1)N1CCC2(CC1)CCN(C(=O)c1ccc(-c3ccccc3[N+](=O)[O-])o1)C2
• InChI: InChI=1S/C30H31N3O5/c34-28(19-21-17-22-5-1-2-6-23(22)18-21)31-14-11-30(12-15-31)13-16-32(20-30)29(35)27-10-9-26(38-27)24-7-3-4-8-25(24)33(36)37/h1-10,21H,11-20H2
• InChIKey: WYIFTZTYTMCBKX-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 96.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-inden-2-yl)-1-[2-[5-(2-nitrophenyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone?

The IUPAC name of 2-(2,3-dihydro-1H-inden-2-yl)-1-[2-[5-(2-nitrophenyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone (CID 3706628) is 2-(2,3-dihydro-1H-inden-2-yl)-1-[2-[5-(2-nitrophenyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone.

What is the SMILES notation for 2-(2,3-dihydro-1H-inden-2-yl)-1-[2-[5-(2-nitrophenyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone?

The canonical SMILES for 2-(2,3-dihydro-1H-inden-2-yl)-1-[2-[5-(2-nitrophenyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone is O=C(CC1Cc2ccccc2C1)N1CCC2(CC1)CCN(C(=O)c1ccc(-c3ccccc3[N+](=O)[O-])o1)C2.

What is the InChIKey of 2-(2,3-dihydro-1H-inden-2-yl)-1-[2-[5-(2-nitrophenyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone?

The InChIKey is WYIFTZTYTMCBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O5/c34-28(19-21-17-22-5-1-2-6-23(22)18-21)31-14-11-30(12-15-31)13-16-32(20-30)29(35)27-10-9-26(38-27)24-7-3-4-8-25(24)33(36)37/h1-10,21H,11-20H2.

What are the key properties of 2-(2,3-dihydro-1H-inden-2-yl)-1-[2-[5-(2-nitrophenyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone?

2-(2,3-dihydro-1H-inden-2-yl)-1-[2-[5-(2-nitrophenyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone has a molecular weight of 513.59 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-dihydro-1H-inden-2-yl)-1-[2-[5-(2-nitrophenyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone is sourced from PubChem (CID 3706628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).