1-O'-tert-butyl 1-O-ethyl (1S,2S,3S)-2-(4-bromobenzoyl)-2',5-dioxospiro[cyclopentane-3,3'-indole]-1,1'-dicarboxylate

C54H52Br2N2O14 — CID 139185572

IUPAC1-O'-tert-butyl 1-O-ethyl (1S,2S,3S)-2-(4-bromobenzoyl)-2',5-dioxospiro[cyclopentane-3,3'-indole]-1,1'-dicarboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C[C@]2(C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)[C@H]1C(=O)c1ccc(Br)cc1.CCOC(=O)[C@@H]1C(=O)C[C@]2(C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)[C@H]1C(=O)c1ccc(Br)cc1
InChIInChI=1S/2C27H26BrNO7/c2*1-5-35-23(32)20-19(30)14-27(21(20)22(31)15-10-12-16(28)13-11-15)17-8-6-7-9-18(17)29(24(27)33)25(34)36-26(2,3)4/h2*6-13,20-21H,5,14H2,1-4H3/t2*20-,21-,27-/m11/s1
InChIKeyUXOQJNCEQLLHRY-YETSDKRUSA-N
MW1112.82 g/mol
LogP9.24
Rot. Bonds8

About 1-O'-tert-butyl 1-O-ethyl (1S,2S,3S)-2-(4-bromobenzoyl)-2',5-dioxospiro[cyclopentane-3,3'-indole]-1,1'-dicarboxylate

1-O'-tert-butyl 1-O-ethyl (1S,2S,3S)-2-(4-bromobenzoyl)-2',5-dioxospiro[cyclopentane-3,3'-indole]-1,1'-dicarboxylate (PubChem CID 139185572) has the molecular formula C54H52Br2N2O14 and a molecular weight of 1112.82 g/mol. Its IUPAC name is 1-O'-tert-butyl 1-O-ethyl (1S,2S,3S)-2-(4-bromobenzoyl)-2',5-dioxospiro[cyclopentane-3,3'-indole]-1,1'-dicarboxylate.

Molecular Properties

Compound Name1-O'-tert-butyl 1-O-ethyl (1S,2S,3S)-2-(4-bromobenzoyl)-2',5-dioxospiro[cyclopentane-3,3'-indole]-1,1'-dicarboxylate
PubChem CID139185572
Molecular FormulaC54H52Br2N2O14
Molecular Weight1112.82 g/mol
Exact Mass1110.18
IUPAC Name1-O'-tert-butyl 1-O-ethyl (1S,2S,3S)-2-(4-bromobenzoyl)-2',5-dioxospiro[cyclopentane-3,3'-indole]-1,1'-dicarboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C[C@]2(C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)[C@H]1C(=O)c1ccc(Br)cc1.CCOC(=O)[C@@H]1C(=O)C[C@]2(C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)[C@H]1C(=O)c1ccc(Br)cc1
InChIInChI=1S/2C27H26BrNO7/c2*1-5-35-23(32)20-19(30)14-27(21(20)22(31)15-10-12-16(28)13-11-15)17-8-6-7-9-18(17)29(24(27)33)25(34)36-26(2,3)4/h2*6-13,20-21H,5,14H2,1-4H3/t2*20-,21-,27-/m11/s1
InChIKeyUXOQJNCEQLLHRY-YETSDKRUSA-N
XLogP9.24
TPSA214.10 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001112.82
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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 7-O-ethyl (5S,6R,7R)-2',3-dioxo-5-phenylspiro[1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,3'-indole]-1',7-dicarboxylate
CID 102431276
CID 102222907
CID 102222907
1-O'-tert-butyl 1-O-ethyl (1R,2S,3S,6R)-3-(2-ethoxy-2-oxoethyl)-6-nitro-2'-oxospiro[cyclohexane-2,3'-indole]-1,1'-dicarboxylate
CID 122380076
tert-butyl (3S)-3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate
CID 139259490
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
1-O-tert-butyl 2-O-ethyl (2S,3R)-3-(4-bromophenyl)pyrrolidine-1,2-dicarboxylate
CID 11153739
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 2-oxospiro[indole-3,4'-piperidine]-1-carboxylate
CID 69184428
tert-butyl 6-bromo-3,3-diethyl-2-oxoindole-1-carboxylate
CID 172600879
tert-butyl 3-(4-bromobenzoyl)-2-oxopiperidine-1-carboxylate
CID 90458862

Frequently Asked Questions

What is the IUPAC name of 1-O'-tert-butyl 1-O-ethyl (1S,2S,3S)-2-(4-bromobenzoyl)-2',5-dioxospiro[cyclopentane-3,3'-indole]-1,1'-dicarboxylate?
The IUPAC name of 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) is 1-O'-tert-butyl 1-O-ethyl (1S,2S,3S)-2-(4-bromobenzoyl)-2',5-dioxospiro[cyclopentane-3,3'-indole]-1,1'-dicarboxylate.
What is the SMILES notation for 1-O'-tert-butyl 1-O-ethyl (1S,2S,3S)-2-(4-bromobenzoyl)-2',5-dioxospiro[cyclopentane-3,3'-indole]-1,1'-dicarboxylate?
The canonical SMILES for 1-O'-tert-butyl 1-O-ethyl (1S,2S,3S)-2-(4-bromobenzoyl)-2',5-dioxospiro[cyclopentane-3,3'-indole]-1,1'-dicarboxylate is CCOC(=O)[C@@H]1C(=O)C[C@]2(C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)[C@H]1C(=O)c1ccc(Br)cc1.CCOC(=O)[C@@H]1C(=O)C[C@]2(C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)[C@H]1C(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-O'-tert-butyl 1-O-ethyl (1S,2S,3S)-2-(4-bromobenzoyl)-2',5-dioxospiro[cyclopentane-3,3'-indole]-1,1'-dicarboxylate?
The InChIKey is UXOQJNCEQLLHRY-YETSDKRUSA-N. The full InChI is InChI=1S/2C27H26BrNO7/c2*1-5-35-23(32)20-19(30)14-27(21(20)22(31)15-10-12-16(28)13-11-15)17-8-6-7-9-18(17)29(24(27)33)25(34)36-26(2,3)4/h2*6-13,20-21H,5,14H2,1-4H3/t2*20-,21-,27-/m11/s1.
What are the key properties of 1-O'-tert-butyl 1-O-ethyl (1S,2S,3S)-2-(4-bromobenzoyl)-2',5-dioxospiro[cyclopentane-3,3'-indole]-1,1'-dicarboxylate?
1-O'-tert-butyl 1-O-ethyl (1S,2S,3S)-2-(4-bromobenzoyl)-2',5-dioxospiro[cyclopentane-3,3'-indole]-1,1'-dicarboxylate has a molecular weight of 1112.82 g/mol, XLogP of 9.24, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O'-tert-butyl 1-O-ethyl (1S,2S,3S)-2-(4-bromobenzoyl)-2',5-dioxospiro[cyclopentane-3,3'-indole]-1,1'-dicarboxylate is sourced from PubChem (CID 139185572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).