1-O'-tert-butyl 2-O,3-O-dimethyl 5'-benzyl-2'-oxo-5-phenylspiro[2,3-dihydropyrrole-4,3'-indole]-1',2,3-tricarboxylate

C33H32N2O7 — CID 102497793

IUPAC1-O'-tert-butyl 2-O,3-O-dimethyl 5'-benzyl-2'-oxo-5-phenylspiro[2,3-dihydropyrrole-4,3'-indole]-1',2,3-tricarboxylate
SMILESCOC(=O)C1N=C(c2ccccc2)C2(C(=O)N(C(=O)OC(C)(C)C)c3ccc(Cc4ccccc4)cc32)C1C(=O)OC
InChIInChI=1S/C33H32N2O7/c1-32(2,3)42-31(39)35-24-17-16-21(18-20-12-8-6-9-13-20)19-23(24)33(30(35)38)25(28(36)40-4)26(29(37)41-5)34-27(33)22-14-10-7-11-15-22/h6-17,19,25-26H,18H2,1-5H3
InChIKeyVSIKTUGXQRUHPF-UHFFFAOYSA-N
MW568.63 g/mol
LogP4.63
Rot. Bonds5

About 1-O'-tert-butyl 2-O,3-O-dimethyl 5'-benzyl-2'-oxo-5-phenylspiro[2,3-dihydropyrrole-4,3'-indole]-1',2,3-tricarboxylate

1-O'-tert-butyl 2-O,3-O-dimethyl 5'-benzyl-2'-oxo-5-phenylspiro[2,3-dihydropyrrole-4,3'-indole]-1',2,3-tricarboxylate (PubChem CID 102497793) has the molecular formula C33H32N2O7 and a molecular weight of 568.63 g/mol. Its IUPAC name is 1-O'-tert-butyl 2-O,3-O-dimethyl 5'-benzyl-2'-oxo-5-phenylspiro[2,3-dihydropyrrole-4,3'-indole]-1',2,3-tricarboxylate.

Molecular Properties

Compound Name1-O'-tert-butyl 2-O,3-O-dimethyl 5'-benzyl-2'-oxo-5-phenylspiro[2,3-dihydropyrrole-4,3'-indole]-1',2,3-tricarboxylate
PubChem CID102497793
Molecular FormulaC33H32N2O7
Molecular Weight568.63 g/mol
Exact Mass568.22
IUPAC Name1-O'-tert-butyl 2-O,3-O-dimethyl 5'-benzyl-2'-oxo-5-phenylspiro[2,3-dihydropyrrole-4,3'-indole]-1',2,3-tricarboxylate
SMILESCOC(=O)C1N=C(c2ccccc2)C2(C(=O)N(C(=O)OC(C)(C)C)c3ccc(Cc4ccccc4)cc32)C1C(=O)OC
InChIInChI=1S/C33H32N2O7/c1-32(2,3)42-31(39)35-24-17-16-21(18-20-12-8-6-9-13-20)19-23(24)33(30(35)38)25(28(36)40-4)26(29(37)41-5)34-27(33)22-14-10-7-11-15-22/h6-17,19,25-26H,18H2,1-5H3
InChIKeyVSIKTUGXQRUHPF-UHFFFAOYSA-N
XLogP4.63
TPSA111.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.63
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-O'-tert-butyl 3-O-ethyl 2-O-methyl (2S)-2-benzyl-5'-methyl-2'-oxo-5-phenylspiro[3H-pyrrole-4,3'-indole]-1',2,3-tricarboxylate
CID 102497786
1-O'-tert-butyl 3-O-ethyl 2-O-methyl (2S)-2-benzyl-5'-bromo-2'-oxo-5-phenylspiro[3H-pyrrole-4,3'-indole]-1',2,3-tricarboxylate
CID 102497785
tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate
CID 56966781
tert-butyl (3S)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-3-phenylindole-1-carboxylate
CID 102584446
1-O',2-O-ditert-butyl 1-O,1-O'-dimethyl 2'-oxospiro[cyclopropane-3,3'-indole]-1,1,1',2-tetracarboxylate
CID 132516509
tert-butyl (3S)-3-(hydroxymethyl)-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate
CID 46867697
CID 102228684
CID 102228684
tert-butyl (3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-2-oxoindole-1-carboxylate
CID 46867340
tert-butyl 5'-bromo-2'-oxo-3,4-diphenylspiro[4H-1,2-oxazole-5,3'-indole]-1'-carboxylate
CID 134950747
tert-butyl 3-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-5-fluoro-2-oxo-3-phenylindole-1-carboxylate
CID 139259450
tert-butyl (3R,3'R,5'R)-5-chloro-4',4'-dicyano-1'-hydroxy-2-oxo-3',5'-diphenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate
CID 155932288
tert-butyl 3-benzyl-3-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-oxoindole-1-carboxylate
CID 44557496

Frequently Asked Questions

What is the IUPAC name of 1-O'-tert-butyl 2-O,3-O-dimethyl 5'-benzyl-2'-oxo-5-phenylspiro[2,3-dihydropyrrole-4,3'-indole]-1',2,3-tricarboxylate?
The IUPAC name of 1-O'-tert-butyl 2-O,3-O-dimethyl 5'-benzyl-2'-oxo-5-phenylspiro[2,3-dihydropyrrole-4,3'-indole]-1',2,3-tricarboxylate (CID 102497793) is 1-O'-tert-butyl 2-O,3-O-dimethyl 5'-benzyl-2'-oxo-5-phenylspiro[2,3-dihydropyrrole-4,3'-indole]-1',2,3-tricarboxylate.
What is the SMILES notation for 1-O'-tert-butyl 2-O,3-O-dimethyl 5'-benzyl-2'-oxo-5-phenylspiro[2,3-dihydropyrrole-4,3'-indole]-1',2,3-tricarboxylate?
The canonical SMILES for 1-O'-tert-butyl 2-O,3-O-dimethyl 5'-benzyl-2'-oxo-5-phenylspiro[2,3-dihydropyrrole-4,3'-indole]-1',2,3-tricarboxylate is COC(=O)C1N=C(c2ccccc2)C2(C(=O)N(C(=O)OC(C)(C)C)c3ccc(Cc4ccccc4)cc32)C1C(=O)OC.
What is the InChIKey of 1-O'-tert-butyl 2-O,3-O-dimethyl 5'-benzyl-2'-oxo-5-phenylspiro[2,3-dihydropyrrole-4,3'-indole]-1',2,3-tricarboxylate?
The InChIKey is VSIKTUGXQRUHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O7/c1-32(2,3)42-31(39)35-24-17-16-21(18-20-12-8-6-9-13-20)19-23(24)33(30(35)38)25(28(36)40-4)26(29(37)41-5)34-27(33)22-14-10-7-11-15-22/h6-17,19,25-26H,18H2,1-5H3.
What are the key properties of 1-O'-tert-butyl 2-O,3-O-dimethyl 5'-benzyl-2'-oxo-5-phenylspiro[2,3-dihydropyrrole-4,3'-indole]-1',2,3-tricarboxylate?
1-O'-tert-butyl 2-O,3-O-dimethyl 5'-benzyl-2'-oxo-5-phenylspiro[2,3-dihydropyrrole-4,3'-indole]-1',2,3-tricarboxylate has a molecular weight of 568.63 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O'-tert-butyl 2-O,3-O-dimethyl 5'-benzyl-2'-oxo-5-phenylspiro[2,3-dihydropyrrole-4,3'-indole]-1',2,3-tricarboxylate is sourced from PubChem (CID 102497793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).