methyl (2S,3R)-4,4-dicyano-1'-methyl-2'-oxospiro[2H-pyrrole-3,3'-indole]-2-carboxylate

C16H12N4O3 — CID 135004732

IUPACmethyl (2S,3R)-4,4-dicyano-1'-methyl-2'-oxospiro[2H-pyrrole-3,3'-indole]-2-carboxylate
SMILESCOC(=O)[C@H]1N=CC(C#N)(C#N)[C@@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C16H12N4O3/c1-20-11-6-4-3-5-10(11)16(14(20)22)12(13(21)23-2)19-9-15(16,7-17)8-18/h3-6,9,12H,1-2H3/t12-,16-/m1/s1
InChIKeyVUKWWDJLIQGUIH-MLGOLLRUSA-N
MW308.30 g/mol
LogP0.56
Rot. Bonds1

About methyl (2S,3R)-4,4-dicyano-1'-methyl-2'-oxospiro[2H-pyrrole-3,3'-indole]-2-carboxylate

methyl (2S,3R)-4,4-dicyano-1'-methyl-2'-oxospiro[2H-pyrrole-3,3'-indole]-2-carboxylate (PubChem CID 135004732) has the molecular formula C16H12N4O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is methyl (2S,3R)-4,4-dicyano-1'-methyl-2'-oxospiro[2H-pyrrole-3,3'-indole]-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-4,4-dicyano-1'-methyl-2'-oxospiro[2H-pyrrole-3,3'-indole]-2-carboxylate
PubChem CID135004732
Molecular FormulaC16H12N4O3
Molecular Weight308.30 g/mol
Exact Mass308.09
IUPAC Namemethyl (2S,3R)-4,4-dicyano-1'-methyl-2'-oxospiro[2H-pyrrole-3,3'-indole]-2-carboxylate
SMILESCOC(=O)[C@H]1N=CC(C#N)(C#N)[C@@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C16H12N4O3/c1-20-11-6-4-3-5-10(11)16(14(20)22)12(13(21)23-2)19-9-15(16,7-17)8-18/h3-6,9,12H,1-2H3/t12-,16-/m1/s1
InChIKeyVUKWWDJLIQGUIH-MLGOLLRUSA-N
XLogP0.56
TPSA106.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2S,3R)-4,4-dicyano-1'-methyl-2'-oxospiro[2H-pyrrole-3,3'-indole]-2-carboxylate with MolForge

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Related Compounds

methyl (3S)-3-[(3S)-3-methoxycarbonyl-1-methyl-2-oxoindol-3-yl]-1-methyl-2-oxoindole-3-carboxylate
CID 122219444
methyl (5S)-3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 10613322
(1S,5S,6S)-2-amino-4,4-dimethoxy-1'-methyl-2'-oxospiro[3-azabicyclo[3.1.0]hex-2-ene-6,3'-indole]-1,5-dicarbonitrile
CID 7343930
(3R)-3-hydroxy-1,3-dimethylindol-2-one
CID 102086681
methyl 1'-methyl-2'-oxospiro[1,3-dihydroindole-2,3'-indole]-3-carboxylate
CID 102101964
3-tert-butylperoxy-1-methyl-2-oxoindole-3-carbonitrile
CID 132919206
3-acetyl-1,3-dimethylindol-2-one
CID 71513470
methyl (1R,6R)-3-(furan-2-yl)-1'-methyl-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate
CID 132580985
methyl (3R)-1-methyl-2-oxo-3-propan-2-ylindole-3-carboxylate
CID 171828755
3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-hydroxy-1-methylindol-2-one
CID 102346465
methyl (E)-3-(1,3-dimethyl-2-oxoindol-3-yl)prop-2-enoate
CID 57389469
methyl 1',7-dimethyl-2'-oxospiro[1,3-dihydroindole-2,3'-indole]-3-carboxylate
CID 102101960

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-4,4-dicyano-1'-methyl-2'-oxospiro[2H-pyrrole-3,3'-indole]-2-carboxylate?
The IUPAC name of methyl (2S,3R)-4,4-dicyano-1'-methyl-2'-oxospiro[2H-pyrrole-3,3'-indole]-2-carboxylate (CID 135004732) is methyl (2S,3R)-4,4-dicyano-1'-methyl-2'-oxospiro[2H-pyrrole-3,3'-indole]-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-4,4-dicyano-1'-methyl-2'-oxospiro[2H-pyrrole-3,3'-indole]-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-4,4-dicyano-1'-methyl-2'-oxospiro[2H-pyrrole-3,3'-indole]-2-carboxylate is COC(=O)[C@H]1N=CC(C#N)(C#N)[C@@]12C(=O)N(C)c1ccccc12.
What is the InChIKey of methyl (2S,3R)-4,4-dicyano-1'-methyl-2'-oxospiro[2H-pyrrole-3,3'-indole]-2-carboxylate?
The InChIKey is VUKWWDJLIQGUIH-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H12N4O3/c1-20-11-6-4-3-5-10(11)16(14(20)22)12(13(21)23-2)19-9-15(16,7-17)8-18/h3-6,9,12H,1-2H3/t12-,16-/m1/s1.
What are the key properties of methyl (2S,3R)-4,4-dicyano-1'-methyl-2'-oxospiro[2H-pyrrole-3,3'-indole]-2-carboxylate?
methyl (2S,3R)-4,4-dicyano-1'-methyl-2'-oxospiro[2H-pyrrole-3,3'-indole]-2-carboxylate has a molecular weight of 308.30 g/mol, XLogP of 0.56, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-4,4-dicyano-1'-methyl-2'-oxospiro[2H-pyrrole-3,3'-indole]-2-carboxylate is sourced from PubChem (CID 135004732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).