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

C34H33BrN2O7 — CID 102497785

IUPAC1-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
SMILESCCOC(=O)C1C2(C(=O)N(C(=O)OC(C)(C)C)c3ccc(Br)cc32)C(c2ccccc2)=N[C@]1(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C34H33BrN2O7/c1-6-43-28(38)26-33(30(40)42-5,20-21-13-9-7-10-14-21)36-27(22-15-11-8-12-16-22)34(26)24-19-23(35)17-18-25(24)37(29(34)39)31(41)44-32(2,3)4/h7-19,26H,6,20H2,1-5H3/t26?,33-,34?/m0/s1
InChIKeyZGJMQZOUOLEAON-SLTRCPMSSA-N
MW661.55 g/mol
LogP5.81
Rot. Bonds6

About 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

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 (PubChem CID 102497785) has the molecular formula C34H33BrN2O7 and a molecular weight of 661.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID102497785
Molecular FormulaC34H33BrN2O7
Molecular Weight661.55 g/mol
Exact Mass660.15
IUPAC Name1-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
SMILESCCOC(=O)C1C2(C(=O)N(C(=O)OC(C)(C)C)c3ccc(Br)cc32)C(c2ccccc2)=N[C@]1(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C34H33BrN2O7/c1-6-43-28(38)26-33(30(40)42-5,20-21-13-9-7-10-14-21)36-27(22-15-11-8-12-16-22)34(26)24-19-23(35)17-18-25(24)37(29(34)39)31(41)44-32(2,3)4/h7-19,26H,6,20H2,1-5H3/t26?,33-,34?/m0/s1
InChIKeyZGJMQZOUOLEAON-SLTRCPMSSA-N
XLogP5.81
TPSA111.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.55
LogP ≤ 55.81
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 2-O,3-O-dimethyl 5'-benzyl-2'-oxo-5-phenylspiro[2,3-dihydropyrrole-4,3'-indole]-1',2,3-tricarboxylate
CID 102497793
tert-butyl 5'-bromo-2'-oxo-3,4-diphenylspiro[4H-1,2-oxazole-5,3'-indole]-1'-carboxylate
CID 134950747
CID 102222907
CID 102222907
tert-butyl (3R)-5-bromo-3-[(2S)-2-diethoxyphosphoryl-3-ethoxy-3-oxopropyl]-2-oxo-3-phenylindole-1-carboxylate
CID 102428670
tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate
CID 56966781
tert-butyl 3-benzyl-3-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-oxoindole-1-carboxylate
CID 44557496
1-O'-tert-butyl 1-O-ethyl (1S,2S,3S)-2-(4-bromobenzoyl)-2',5-dioxospiro[cyclopentane-3,3'-indole]-1,1'-dicarboxylate
CID 139185573
1-O'-tert-butyl 1-O-ethyl (1S,2S,3S)-2-(4-bromobenzoyl)-2',5-dioxospiro[cyclopentane-3,3'-indole]-1,1'-dicarboxylate
CID 139185572
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 6-bromo-3,3-diethyl-2-oxoindole-1-carboxylate
CID 172600879
CID 102228688
CID 102228688

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1C2(C(=O)N(C(=O)OC(C)(C)C)c3ccc(Br)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'-bromo-2'-oxo-5-phenylspiro[3H-pyrrole-4,3'-indole]-1',2,3-tricarboxylate?
The InChIKey is ZGJMQZOUOLEAON-SLTRCPMSSA-N. The full InChI is InChI=1S/C34H33BrN2O7/c1-6-43-28(38)26-33(30(40)42-5,20-21-13-9-7-10-14-21)36-27(22-15-11-8-12-16-22)34(26)24-19-23(35)17-18-25(24)37(29(34)39)31(41)44-32(2,3)4/h7-19,26H,6,20H2,1-5H3/t26?,33-,34?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 661.55 g/mol, XLogP of 5.81, 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'-bromo-2'-oxo-5-phenylspiro[3H-pyrrole-4,3'-indole]-1',2,3-tricarboxylate is sourced from PubChem (CID 102497785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).