tert-butyl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one;propan-2-yl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;bis(propan-2-yl 2-oxospiro[1H-indole-3,3'-azetidine]-1'-carboxylate)

C92H101N9O16 — CID 161434875

About tert-butyl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one;propan-2-yl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;bis(propan-2-yl 2-oxospiro[1H-indole-3,3'-azetidine]-1'-carboxylate)

tert-butyl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one;propan-2-yl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;bis(propan-2-yl 2-oxospiro[1H-indole-3,3'-azetidine]-1'-carboxylate) (PubChem CID 161434875) has the molecular formula C92H101N9O16 and a molecular weight of 1588.87 g/mol. Its IUPAC name is tert-butyl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one;propan-2-yl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;bis(propan-2-yl 2-oxospiro[1H-indole-3,3'-azetidine]-1'-carboxylate).

Molecular Properties

• Compound Name: tert-butyl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one;propan-2-yl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;bis(propan-2-yl 2-oxospiro[1H-indole-3,3'-azetidine]-1'-carboxylate)
• PubChem CID: 161434875
• Molecular Formula: C92H101N9O16
• Molecular Weight: 1588.87 g/mol
• Exact Mass: 1587.74
• IUPAC Name: tert-butyl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one;propan-2-yl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;bis(propan-2-yl 2-oxospiro[1H-indole-3,3'-azetidine]-1'-carboxylate)
• SMILES: CC(C)OC(=O)N1CC2(C1)C(=O)Nc1ccccc12.CC(C)OC(=O)N1CC2(C1)C(=O)Nc1ccccc12.COc1ccc(CN2C(=O)C3(CCC3)c3ccccc32)cc1.COc1ccc(CN2C(=O)C3(CN(C(=O)OC(C)(C)C)C3)c3ccccc32)cc1.COc1ccc(CN2C(=O)C3(CN(C(=O)OC(C)C)C3)c3ccccc32)cc1
• InChI: InChI=1S/C23H26N2O4.C22H24N2O4.C19H19NO2.2C14H16N2O3/c1-22(2,3)29-21(27)24-14-23(15-24)18-7-5-6-8-19(18)25(20(23)26)13-16-9-11-17(28-4)12-10-16;1-15(2)28-21(26)23-13-22(14-23)18-6-4-5-7-19(18)24(20(22)25)12-16-8-10-17(27-3)11-9-16;1-22-15-9-7-14(8-10-15)13-20-17-6-3-2-5-16(17)19(18(20)21)11-4-12-19;2*1-9(2)19-13(18)16-7-14(8-16)10-5-3-4-6-11(10)15-12(14)17/h5-12H,13-15H2,1-4H3;4-11,15H,12-14H2,1-3H3;2-3,5-10H,4,11-13H2,1H3;2*3-6,9H,7-8H2,1-2H3,(H,15,17)
• InChIKey: VYMYYOBHUNNJIM-UHFFFAOYSA-N
• XLogP: 14.21
• TPSA: 264.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1588.87
LogP ≤ 5	14.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one;propan-2-yl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;bis(propan-2-yl 2-oxospiro[1H-indole-3,3'-azetidine]-1'-carboxylate)?

The IUPAC name of tert-butyl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one;propan-2-yl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;bis(propan-2-yl 2-oxospiro[1H-indole-3,3'-azetidine]-1'-carboxylate) (CID 161434875) is tert-butyl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one;propan-2-yl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;bis(propan-2-yl 2-oxospiro[1H-indole-3,3'-azetidine]-1'-carboxylate).

What is the SMILES notation for tert-butyl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one;propan-2-yl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;bis(propan-2-yl 2-oxospiro[1H-indole-3,3'-azetidine]-1'-carboxylate)?

The canonical SMILES for tert-butyl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one;propan-2-yl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;bis(propan-2-yl 2-oxospiro[1H-indole-3,3'-azetidine]-1'-carboxylate) is CC(C)OC(=O)N1CC2(C1)C(=O)Nc1ccccc12.CC(C)OC(=O)N1CC2(C1)C(=O)Nc1ccccc12.COc1ccc(CN2C(=O)C3(CCC3)c3ccccc32)cc1.COc1ccc(CN2C(=O)C3(CN(C(=O)OC(C)(C)C)C3)c3ccccc32)cc1.COc1ccc(CN2C(=O)C3(CN(C(=O)OC(C)C)C3)c3ccccc32)cc1.

What is the InChIKey of tert-butyl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one;propan-2-yl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;bis(propan-2-yl 2-oxospiro[1H-indole-3,3'-azetidine]-1'-carboxylate)?

The InChIKey is VYMYYOBHUNNJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4.C22H24N2O4.C19H19NO2.2C14H16N2O3/c1-22(2,3)29-21(27)24-14-23(15-24)18-7-5-6-8-19(18)25(20(23)26)13-16-9-11-17(28-4)12-10-16;1-15(2)28-21(26)23-13-22(14-23)18-6-4-5-7-19(18)24(20(22)25)12-16-8-10-17(27-3)11-9-16;1-22-15-9-7-14(8-10-15)13-20-17-6-3-2-5-16(17)19(18(20)21)11-4-12-19;2*1-9(2)19-13(18)16-7-14(8-16)10-5-3-4-6-11(10)15-12(14)17/h5-12H,13-15H2,1-4H3;4-11,15H,12-14H2,1-3H3;2-3,5-10H,4,11-13H2,1H3;2*3-6,9H,7-8H2,1-2H3,(H,15,17).

What are the key properties of tert-butyl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one;propan-2-yl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;bis(propan-2-yl 2-oxospiro[1H-indole-3,3'-azetidine]-1'-carboxylate)?

tert-butyl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one;propan-2-yl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;bis(propan-2-yl 2-oxospiro[1H-indole-3,3'-azetidine]-1'-carboxylate) has a molecular weight of 1588.87 g/mol, XLogP of 14.21, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one;propan-2-yl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;bis(propan-2-yl 2-oxospiro[1H-indole-3,3'-azetidine]-1'-carboxylate) is sourced from PubChem (CID 161434875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).