tert-butyl (1R,2R,3R,4S,6R)-2-(4-cyanophenyl)-6-hydroxy-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate

C31H29N3O6 — CID 71659677

IUPACtert-butyl (1R,2R,3R,4S,6R)-2-(4-cyanophenyl)-6-hydroxy-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@]2(c3ccccc31)[C@H](O)C[C@@H](c1ccccc1)[C@@H]([N+](=O)[O-])[C@@H]2c1ccc(C#N)cc1
InChIInChI=1S/C31H29N3O6/c1-30(2,3)40-29(37)33-24-12-8-7-11-23(24)31(28(33)36)25(35)17-22(20-9-5-4-6-10-20)27(34(38)39)26(31)21-15-13-19(18-32)14-16-21/h4-16,22,25-27,35H,17H2,1-3H3/t22-,25+,26-,27+,31+/m0/s1
InChIKeyRIGLFTQGAWWJSY-JQLZVFTOSA-N
MW539.59 g/mol
LogP5.06
Rot. Bonds3

About tert-butyl (1R,2R,3R,4S,6R)-2-(4-cyanophenyl)-6-hydroxy-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate

tert-butyl (1R,2R,3R,4S,6R)-2-(4-cyanophenyl)-6-hydroxy-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate (PubChem CID 71659677) has the molecular formula C31H29N3O6 and a molecular weight of 539.59 g/mol. Its IUPAC name is tert-butyl (1R,2R,3R,4S,6R)-2-(4-cyanophenyl)-6-hydroxy-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2R,3R,4S,6R)-2-(4-cyanophenyl)-6-hydroxy-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
PubChem CID71659677
Molecular FormulaC31H29N3O6
Molecular Weight539.59 g/mol
Exact Mass539.21
IUPAC Nametert-butyl (1R,2R,3R,4S,6R)-2-(4-cyanophenyl)-6-hydroxy-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@]2(c3ccccc31)[C@H](O)C[C@@H](c1ccccc1)[C@@H]([N+](=O)[O-])[C@@H]2c1ccc(C#N)cc1
InChIInChI=1S/C31H29N3O6/c1-30(2,3)40-29(37)33-24-12-8-7-11-23(24)31(28(33)36)25(35)17-22(20-9-5-4-6-10-20)27(34(38)39)26(31)21-15-13-19(18-32)14-16-21/h4-16,22,25-27,35H,17H2,1-3H3/t22-,25+,26-,27+,31+/m0/s1
InChIKeyRIGLFTQGAWWJSY-JQLZVFTOSA-N
XLogP5.06
TPSA133.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.59
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl (1R,2R,3R,4S,6R)-2-(4-cyanophenyl)-6-hydroxy-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,2R,3S,4S,6S)-6-hydroxy-2-(4-methoxyphenyl)-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
CID 71659156
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
tert-butyl (1S,2R,3S)-2-nitro-2'-oxo-3-phenylspiro[cyclopropane-1,3'-indole]-1'-carboxylate
CID 102292363
dimethyl (2R,3R,4R,6R)-2-(4-cyanophenyl)-6-hydroxy-3-nitro-4-phenylcyclohexane-1,1-dicarboxylate
CID 154713553
tert-butyl (3R)-3-[(1R,2S,3R)-3-hydroxy-2-nitro-2,3-dihydro-1H-inden-1-yl]-2-oxo-3-phenylindole-1-carboxylate
CID 102225503
dimethyl (2R,3S,4S,6S)-6-hydroxy-3-nitro-2,4-diphenylcyclohexane-1,1-dicarboxylate
CID 154713554
tert-butyl (3R)-3-nitro-2-oxo-3-phenylindole-1-carboxylate
CID 164681239
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 (3R,3'R,5'R)-4',4'-dicyano-1'-hydroxy-3'-(3-nitrophenyl)-2-oxo-5'-phenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate
CID 155932296
tert-butyl 2-oxospiro[indole-3,4'-piperidine]-1-carboxylate
CID 69184428
(3S,4R)-4-(4-cyanophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762166
tert-butyl (3S)-3-[(1S,2S,3S,4S,5R)-2-(2-ethoxy-2-oxoethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-nitro-4-phenylcyclopentyl]-2-oxo-3-phenylindole-1-carboxylate
CID 122386902

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2R,3R,4S,6R)-2-(4-cyanophenyl)-6-hydroxy-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate?
The IUPAC name of tert-butyl (1R,2R,3R,4S,6R)-2-(4-cyanophenyl)-6-hydroxy-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate (CID 71659677) is tert-butyl (1R,2R,3R,4S,6R)-2-(4-cyanophenyl)-6-hydroxy-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate.
What is the SMILES notation for tert-butyl (1R,2R,3R,4S,6R)-2-(4-cyanophenyl)-6-hydroxy-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate?
The canonical SMILES for tert-butyl (1R,2R,3R,4S,6R)-2-(4-cyanophenyl)-6-hydroxy-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@]2(c3ccccc31)[C@H](O)C[C@@H](c1ccccc1)[C@@H]([N+](=O)[O-])[C@@H]2c1ccc(C#N)cc1.
What is the InChIKey of tert-butyl (1R,2R,3R,4S,6R)-2-(4-cyanophenyl)-6-hydroxy-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate?
The InChIKey is RIGLFTQGAWWJSY-JQLZVFTOSA-N. The full InChI is InChI=1S/C31H29N3O6/c1-30(2,3)40-29(37)33-24-12-8-7-11-23(24)31(28(33)36)25(35)17-22(20-9-5-4-6-10-20)27(34(38)39)26(31)21-15-13-19(18-32)14-16-21/h4-16,22,25-27,35H,17H2,1-3H3/t22-,25+,26-,27+,31+/m0/s1.
What are the key properties of tert-butyl (1R,2R,3R,4S,6R)-2-(4-cyanophenyl)-6-hydroxy-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate?
tert-butyl (1R,2R,3R,4S,6R)-2-(4-cyanophenyl)-6-hydroxy-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate has a molecular weight of 539.59 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2R,3R,4S,6R)-2-(4-cyanophenyl)-6-hydroxy-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate is sourced from PubChem (CID 71659677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).