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

C35H36N2O7 — CID 102497786

IUPAC1-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
SMILESCCOC(=O)C1C2(C(=O)N(C(=O)OC(C)(C)C)c3ccc(C)cc32)C(c2ccccc2)=N[C@]1(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C35H36N2O7/c1-7-43-29(38)27-34(31(40)42-6,21-23-14-10-8-11-15-23)36-28(24-16-12-9-13-17-24)35(27)25-20-22(2)18-19-26(25)37(30(35)39)32(41)44-33(3,4)5/h8-20,27H,7,21H2,1-6H3/t27?,34-,35?/m0/s1
InChIKeyPLGZKXPLPCESEW-NMQWGECKSA-N
MW596.68 g/mol
LogP5.35
Rot. Bonds6

About 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

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 (PubChem CID 102497786) has the molecular formula C35H36N2O7 and a molecular weight of 596.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID102497786
Molecular FormulaC35H36N2O7
Molecular Weight596.68 g/mol
Exact Mass596.25
IUPAC Name1-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
SMILESCCOC(=O)C1C2(C(=O)N(C(=O)OC(C)(C)C)c3ccc(C)cc32)C(c2ccccc2)=N[C@]1(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C35H36N2O7/c1-7-43-29(38)27-34(31(40)42-6,21-23-14-10-8-11-15-23)36-28(24-16-12-9-13-17-24)35(27)25-20-22(2)18-19-26(25)37(30(35)39)32(41)44-33(3,4)5/h8-20,27H,7,21H2,1-6H3/t27?,34-,35?/m0/s1
InChIKeyPLGZKXPLPCESEW-NMQWGECKSA-N
XLogP5.35
TPSA111.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.68
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
CID 102228688
CID 102228688
CID 102228684
CID 102228684
CID 135034210
CID 135034210
tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate
CID 56966781
tert-butyl (3S)-3-(hydroxymethyl)-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate
CID 46867697
tert-butyl 3-benzyl-3-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-oxoindole-1-carboxylate
CID 44557496
1-O',2-O-ditert-butyl 1-O,1-O'-dimethyl 2'-oxospiro[cyclopropane-3,3'-indole]-1,1,1',2-tetracarboxylate
CID 132516509
CID 102228690
CID 102228690
tert-butyl (3S)-5-methyl-2-oxo-3-phenyl-3-(trifluoromethylsulfanyl)indole-1-carboxylate
CID 102236027
tert-butyl (3S)-5-methyl-2-oxo-3-phenyl-3-phenylsulfanylindole-1-carboxylate
CID 132530946

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1C2(C(=O)N(C(=O)OC(C)(C)C)c3ccc(C)cc32)C(c2ccccc2)=N[C@]1(Cc1ccccc1)C(=O)OC.
What is the InChIKey of 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?
The InChIKey is PLGZKXPLPCESEW-NMQWGECKSA-N. The full InChI is InChI=1S/C35H36N2O7/c1-7-43-29(38)27-34(31(40)42-6,21-23-14-10-8-11-15-23)36-28(24-16-12-9-13-17-24)35(27)25-20-22(2)18-19-26(25)37(30(35)39)32(41)44-33(3,4)5/h8-20,27H,7,21H2,1-6H3/t27?,34-,35?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 596.68 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102497786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).