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

C27H29N3O6 — CID 102431276

IUPAC1-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
SMILESCCOC(=O)[C@@H]1N2CCC(=O)N2[C@@H](c2ccccc2)[C@@]12C(=O)N(C(=O)OC(C)(C)C)c1ccccc12
InChIInChI=1S/C27H29N3O6/c1-5-35-23(32)22-27(21(17-11-7-6-8-12-17)30-20(31)15-16-28(22)30)18-13-9-10-14-19(18)29(24(27)33)25(34)36-26(2,3)4/h6-14,21-22H,5,15-16H2,1-4H3/t21-,22-,27+/m0/s1
InChIKeyNDOOFXLDIHMDKX-BCQCSXDESA-N
MW491.54 g/mol
LogP3.34
Rot. Bonds3

About 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

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 (PubChem CID 102431276) has the molecular formula C27H29N3O6 and a molecular weight of 491.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID102431276
Molecular FormulaC27H29N3O6
Molecular Weight491.54 g/mol
Exact Mass491.21
IUPAC Name1-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
SMILESCCOC(=O)[C@@H]1N2CCC(=O)N2[C@@H](c2ccccc2)[C@@]12C(=O)N(C(=O)OC(C)(C)C)c1ccccc12
InChIInChI=1S/C27H29N3O6/c1-5-35-23(32)22-27(21(17-11-7-6-8-12-17)30-20(31)15-16-28(22)30)18-13-9-10-14-19(18)29(24(27)33)25(34)36-26(2,3)4/h6-14,21-22H,5,15-16H2,1-4H3/t21-,22-,27+/m0/s1
InChIKeyNDOOFXLDIHMDKX-BCQCSXDESA-N
XLogP3.34
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

ethyl (2S,6S)-2',4-dioxo-2,6-diphenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
CID 177422501
2-O-benzyl 1-O'-tert-butyl (1S,2R,11bR)-3-methyl-2'-oxospiro[2,6,7,11b-tetrahydrobenzo[a]quinolizine-1,3'-indole]-1',2-dicarboxylate
CID 132850213
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
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
ditert-butyl (1S,2R,11bR)-3-methyl-2'-oxospiro[2,6,7,11b-tetrahydrobenzo[a]quinolizine-1,3'-indole]-1',2-dicarboxylate
CID 132850212
tert-butyl (1S,2R,3S)-2-nitro-2'-oxo-3-phenylspiro[cyclopropane-1,3'-indole]-1'-carboxylate
CID 102292363
ethyl (2R,6R)-2,6-bis(4-chlorophenyl)-2',4-dioxospiro[cyclohexane-1,3'-indole]-1'-carboxylate
CID 53381092
tert-butyl (1S,3S)-1'-methyl-2',5-dioxo-1-phenylspiro[6,7-dihydro-1H-pyrazolo[1,2-a][1,2,4]triazole-3,3'-indole]-2-carboxylate
CID 122373259
tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate
CID 56966781
tert-butyl 3-benzyl-2-oxo-3-(3-oxocyclopentyl)indole-1-carboxylate
CID 71680994
tert-butyl (1R,2R,3R,4R,6R)-6-hydroxy-4-methyl-3-nitro-2'-oxo-2-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
CID 71659953

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@H]1N2CCC(=O)N2[C@@H](c2ccccc2)[C@@]12C(=O)N(C(=O)OC(C)(C)C)c1ccccc12.
What is the InChIKey of 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?
The InChIKey is NDOOFXLDIHMDKX-BCQCSXDESA-N. The full InChI is InChI=1S/C27H29N3O6/c1-5-35-23(32)22-27(21(17-11-7-6-8-12-17)30-20(31)15-16-28(22)30)18-13-9-10-14-19(18)29(24(27)33)25(34)36-26(2,3)4/h6-14,21-22H,5,15-16H2,1-4H3/t21-,22-,27+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 491.54 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102431276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).