ditert-butyl 1'-benzyl-5-cyclohexylimino-2'-oxospiro[furan-2,3'-indole]-3,4-dicarboxylate

C34H40N2O6 — CID 10918853

IUPACditert-butyl 1'-benzyl-5-cyclohexylimino-2'-oxospiro[furan-2,3'-indole]-3,4-dicarboxylate
SMILESCC(C)(C)OC(=O)C1=C(C(=O)OC(C)(C)C)C2(O/C1=N\C1CCCCC1)C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C34H40N2O6/c1-32(2,3)41-29(37)26-27(30(38)42-33(4,5)6)34(40-28(26)35-23-17-11-8-12-18-23)24-19-13-14-20-25(24)36(31(34)39)21-22-15-9-7-10-16-22/h7,9-10,13-16,19-20,23H,8,11-12,17-18,21H2,1-6H3/b35-28-
InChIKeyXJWMUURAFLJGCP-NUDFZHEQSA-N
MW572.70 g/mol
LogP6.17
Rot. Bonds5

About ditert-butyl 1'-benzyl-5-cyclohexylimino-2'-oxospiro[furan-2,3'-indole]-3,4-dicarboxylate

ditert-butyl 1'-benzyl-5-cyclohexylimino-2'-oxospiro[furan-2,3'-indole]-3,4-dicarboxylate (PubChem CID 10918853) has the molecular formula C34H40N2O6 and a molecular weight of 572.70 g/mol. Its IUPAC name is ditert-butyl 1'-benzyl-5-cyclohexylimino-2'-oxospiro[furan-2,3'-indole]-3,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 1'-benzyl-5-cyclohexylimino-2'-oxospiro[furan-2,3'-indole]-3,4-dicarboxylate
PubChem CID10918853
Molecular FormulaC34H40N2O6
Molecular Weight572.70 g/mol
Exact Mass572.29
IUPAC Nameditert-butyl 1'-benzyl-5-cyclohexylimino-2'-oxospiro[furan-2,3'-indole]-3,4-dicarboxylate
SMILESCC(C)(C)OC(=O)C1=C(C(=O)OC(C)(C)C)C2(O/C1=N\C1CCCCC1)C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C34H40N2O6/c1-32(2,3)41-29(37)26-27(30(38)42-33(4,5)6)34(40-28(26)35-23-17-11-8-12-18-23)24-19-13-14-20-25(24)36(31(34)39)21-22-15-9-7-10-16-22/h7,9-10,13-16,19-20,23H,8,11-12,17-18,21H2,1-6H3/b35-28-
InChIKeyXJWMUURAFLJGCP-NUDFZHEQSA-N
XLogP6.17
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.70
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 1'-benzyl-5-cyclohexylimino-2'-oxospiro[furan-2,3'-indole]-3,4-dicarboxylate?
The IUPAC name of ditert-butyl 1'-benzyl-5-cyclohexylimino-2'-oxospiro[furan-2,3'-indole]-3,4-dicarboxylate (CID 10918853) is ditert-butyl 1'-benzyl-5-cyclohexylimino-2'-oxospiro[furan-2,3'-indole]-3,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 1'-benzyl-5-cyclohexylimino-2'-oxospiro[furan-2,3'-indole]-3,4-dicarboxylate?
The canonical SMILES for ditert-butyl 1'-benzyl-5-cyclohexylimino-2'-oxospiro[furan-2,3'-indole]-3,4-dicarboxylate is CC(C)(C)OC(=O)C1=C(C(=O)OC(C)(C)C)C2(O/C1=N\C1CCCCC1)C(=O)N(Cc1ccccc1)c1ccccc12.
What is the InChIKey of ditert-butyl 1'-benzyl-5-cyclohexylimino-2'-oxospiro[furan-2,3'-indole]-3,4-dicarboxylate?
The InChIKey is XJWMUURAFLJGCP-NUDFZHEQSA-N. The full InChI is InChI=1S/C34H40N2O6/c1-32(2,3)41-29(37)26-27(30(38)42-33(4,5)6)34(40-28(26)35-23-17-11-8-12-18-23)24-19-13-14-20-25(24)36(31(34)39)21-22-15-9-7-10-16-22/h7,9-10,13-16,19-20,23H,8,11-12,17-18,21H2,1-6H3/b35-28-.
What are the key properties of ditert-butyl 1'-benzyl-5-cyclohexylimino-2'-oxospiro[furan-2,3'-indole]-3,4-dicarboxylate?
ditert-butyl 1'-benzyl-5-cyclohexylimino-2'-oxospiro[furan-2,3'-indole]-3,4-dicarboxylate has a molecular weight of 572.70 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 1'-benzyl-5-cyclohexylimino-2'-oxospiro[furan-2,3'-indole]-3,4-dicarboxylate is sourced from PubChem (CID 10918853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).