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

C30H25N5O6 — CID 155932296

IUPACtert-butyl (3R,3'R,5'R)-4',4'-dicyano-1'-hydroxy-3'-(3-nitrophenyl)-2-oxo-5'-phenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@]2(c3ccccc31)[C@H](c1cccc([N+](=O)[O-])c1)C(C#N)(C#N)[C@@H](c1ccccc1)N2O
InChIInChI=1S/C30H25N5O6/c1-28(2,3)41-27(37)33-23-15-8-7-14-22(23)30(26(33)36)24(20-12-9-13-21(16-20)35(39)40)29(17-31,18-32)25(34(30)38)19-10-5-4-6-11-19/h4-16,24-25,38H,1-3H3/t24-,25-,30+/m1/s1
InChIKeyVXCKMYIXFUAKIC-KQZWIPHESA-N
MW551.56 g/mol
LogP5.34
Rot. Bonds3

About 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

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 (PubChem CID 155932296) has the molecular formula C30H25N5O6 and a molecular weight of 551.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl (3R,3'R,5'R)-4',4'-dicyano-1'-hydroxy-3'-(3-nitrophenyl)-2-oxo-5'-phenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate
PubChem CID155932296
Molecular FormulaC30H25N5O6
Molecular Weight551.56 g/mol
Exact Mass551.18
IUPAC Nametert-butyl (3R,3'R,5'R)-4',4'-dicyano-1'-hydroxy-3'-(3-nitrophenyl)-2-oxo-5'-phenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@]2(c3ccccc31)[C@H](c1cccc([N+](=O)[O-])c1)C(C#N)(C#N)[C@@H](c1ccccc1)N2O
InChIInChI=1S/C30H25N5O6/c1-28(2,3)41-27(37)33-23-15-8-7-14-22(23)30(26(33)36)24(20-12-9-13-21(16-20)35(39)40)29(17-31,18-32)25(34(30)38)19-10-5-4-6-11-19/h4-16,24-25,38H,1-3H3/t24-,25-,30+/m1/s1
InChIKeyVXCKMYIXFUAKIC-KQZWIPHESA-N
XLogP5.34
TPSA160.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.56
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3R,3'R,5'R)-5-chloro-4',4'-dicyano-1'-hydroxy-2-oxo-3',5'-diphenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate
CID 155932288
tert-butyl (3R)-3-nitro-2-oxo-3-phenylindole-1-carboxylate
CID 164681239
tert-butyl (3S,3'R,4'S,5'R)-3'-(2,2-dicyanoethenyl)-1'-hydroxy-4'-naphthalen-1-yl-2-oxo-5'-phenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate
CID 166441608
tert-butyl (1S,2R,3S)-2-nitro-2'-oxo-3-phenylspiro[cyclopropane-1,3'-indole]-1'-carboxylate
CID 102292363
tert-butyl 5'-nitro-2'-oxospiro[cyclobutane-1,3'-indole]-1'-carboxylate
CID 118186268
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
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 (1R,2R,3R,4S,6R)-2-(4-cyanophenyl)-6-hydroxy-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
CID 71659677
tert-butyl (2R,3S)-1-benzyl-3-methyl-6-nitro-4-oxo-2-phenyl-2H-quinoline-3-carboxylate
CID 71653358
tert-butyl 3-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate
CID 139259437
tert-butyl 3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate
CID 139259435
tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate
CID 56966781

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1C(=O)[C@]2(c3ccccc31)[C@H](c1cccc([N+](=O)[O-])c1)C(C#N)(C#N)[C@@H](c1ccccc1)N2O.
What is the InChIKey of 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?
The InChIKey is VXCKMYIXFUAKIC-KQZWIPHESA-N. The full InChI is InChI=1S/C30H25N5O6/c1-28(2,3)41-27(37)33-23-15-8-7-14-22(23)30(26(33)36)24(20-12-9-13-21(16-20)35(39)40)29(17-31,18-32)25(34(30)38)19-10-5-4-6-11-19/h4-16,24-25,38H,1-3H3/t24-,25-,30+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 551.56 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155932296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).