(4S,5S)-5-(difluoromethyl)-1'-methyl-2'-oxo-5-(2-phenylethynyl)spiro[furan-4,3'-indole]-3-carbaldehyde

C22H15F2NO3 — CID 134948766

IUPAC(4S,5S)-5-(difluoromethyl)-1'-methyl-2'-oxo-5-(2-phenylethynyl)spiro[furan-4,3'-indole]-3-carbaldehyde
SMILESCN1C(=O)[C@]2(C(C=O)=CO[C@]2(C#Cc2ccccc2)C(F)F)c2ccccc21
InChIInChI=1S/C22H15F2NO3/c1-25-18-10-6-5-9-17(18)22(20(25)27)16(13-26)14-28-21(22,19(23)24)12-11-15-7-3-2-4-8-15/h2-10,13-14,19H,1H3/t21-,22+/m1/s1
InChIKeyVRYLGGCSCFSXNJ-YADHBBJMSA-N
MW379.36 g/mol
LogP3.07
Rot. Bonds2

About (4S,5S)-5-(difluoromethyl)-1'-methyl-2'-oxo-5-(2-phenylethynyl)spiro[furan-4,3'-indole]-3-carbaldehyde

(4S,5S)-5-(difluoromethyl)-1'-methyl-2'-oxo-5-(2-phenylethynyl)spiro[furan-4,3'-indole]-3-carbaldehyde (PubChem CID 134948766) has the molecular formula C22H15F2NO3 and a molecular weight of 379.36 g/mol. Its IUPAC name is (4S,5S)-5-(difluoromethyl)-1'-methyl-2'-oxo-5-(2-phenylethynyl)spiro[furan-4,3'-indole]-3-carbaldehyde.

Molecular Properties

Compound Name(4S,5S)-5-(difluoromethyl)-1'-methyl-2'-oxo-5-(2-phenylethynyl)spiro[furan-4,3'-indole]-3-carbaldehyde
PubChem CID134948766
Molecular FormulaC22H15F2NO3
Molecular Weight379.36 g/mol
Exact Mass379.10
IUPAC Name(4S,5S)-5-(difluoromethyl)-1'-methyl-2'-oxo-5-(2-phenylethynyl)spiro[furan-4,3'-indole]-3-carbaldehyde
SMILESCN1C(=O)[C@]2(C(C=O)=CO[C@]2(C#Cc2ccccc2)C(F)F)c2ccccc21
InChIInChI=1S/C22H15F2NO3/c1-25-18-10-6-5-9-17(18)22(20(25)27)16(13-26)14-28-21(22,19(23)24)12-11-15-7-3-2-4-8-15/h2-10,13-14,19H,1H3/t21-,22+/m1/s1
InChIKeyVRYLGGCSCFSXNJ-YADHBBJMSA-N
XLogP3.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3S)-4-formyl-1'-methyl-2'-oxo-2-(trifluoromethyl)spiro[furan-3,3'-indole]-2-carboxylate
CID 134948779
2-[1-Methoxy-2-oxo-3-(4-oxo-2,3-dihydropyran-2-yl)indol-3-yl]acetaldehyde
CID 134957336
1-Methyl-3-(methoxymethyl)-3-(2,2,2-trifluoroethyl)indoline-2-one
CID 102103914
CID 102130138
CID 102130138
CID 102130139
CID 102130139
1-Benzyl-2',2'-dimethylspiro[indole-3,3'-oxolane]-2-one
CID 23337736
1'-methylspiro[2H-furan-3,3'-indole]-2'-one
CID 85947103
1-Methoxy-1'-methylspiro[cyclohexa-1,4-diene-6,3'-indole]-2'-one
CID 101359707
(2Z)-4-acetyl-2-benzylidene-1',5-dimethylspiro[furan-3,3'-indole]-2'-one
CID 132496089
(2E)-4-acetyl-2-[iodo(phenyl)methylidene]-1',5-dimethylspiro[furan-3,3'-indole]-2'-one
CID 132532784
(2Z)-2-benzylidene-1',6,6-trimethylspiro[5,7-dihydro-1-benzofuran-3,3'-indole]-2',4-dione
CID 132532786
2-[(3R)-1-methoxy-2-oxo-3-[(2R)-4-oxo-2,3-dihydropyran-2-yl]indol-3-yl]acetaldehyde
CID 177629509

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(difluoromethyl)-1'-methyl-2'-oxo-5-(2-phenylethynyl)spiro[furan-4,3'-indole]-3-carbaldehyde?
The IUPAC name of (4S,5S)-5-(difluoromethyl)-1'-methyl-2'-oxo-5-(2-phenylethynyl)spiro[furan-4,3'-indole]-3-carbaldehyde (CID 134948766) is (4S,5S)-5-(difluoromethyl)-1'-methyl-2'-oxo-5-(2-phenylethynyl)spiro[furan-4,3'-indole]-3-carbaldehyde.
What is the SMILES notation for (4S,5S)-5-(difluoromethyl)-1'-methyl-2'-oxo-5-(2-phenylethynyl)spiro[furan-4,3'-indole]-3-carbaldehyde?
The canonical SMILES for (4S,5S)-5-(difluoromethyl)-1'-methyl-2'-oxo-5-(2-phenylethynyl)spiro[furan-4,3'-indole]-3-carbaldehyde is CN1C(=O)[C@]2(C(C=O)=CO[C@]2(C#Cc2ccccc2)C(F)F)c2ccccc21.
What is the InChIKey of (4S,5S)-5-(difluoromethyl)-1'-methyl-2'-oxo-5-(2-phenylethynyl)spiro[furan-4,3'-indole]-3-carbaldehyde?
The InChIKey is VRYLGGCSCFSXNJ-YADHBBJMSA-N. The full InChI is InChI=1S/C22H15F2NO3/c1-25-18-10-6-5-9-17(18)22(20(25)27)16(13-26)14-28-21(22,19(23)24)12-11-15-7-3-2-4-8-15/h2-10,13-14,19H,1H3/t21-,22+/m1/s1.
What are the key properties of (4S,5S)-5-(difluoromethyl)-1'-methyl-2'-oxo-5-(2-phenylethynyl)spiro[furan-4,3'-indole]-3-carbaldehyde?
(4S,5S)-5-(difluoromethyl)-1'-methyl-2'-oxo-5-(2-phenylethynyl)spiro[furan-4,3'-indole]-3-carbaldehyde has a molecular weight of 379.36 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(difluoromethyl)-1'-methyl-2'-oxo-5-(2-phenylethynyl)spiro[furan-4,3'-indole]-3-carbaldehyde is sourced from PubChem (CID 134948766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).