2-[(1S,2S)-6-cyano-2-methyl-1-phenyl-1,3-dihydroinden-2-yl]-N-(methylcarbamoyl)acetamide

C21H21N3O2 — CID 71187598

IUPAC2-[(1S,2S)-6-cyano-2-methyl-1-phenyl-1,3-dihydroinden-2-yl]-N-(methylcarbamoyl)acetamide
SMILESCNC(=O)NC(=O)C[C@]1(C)Cc2ccc(C#N)cc2[C@@H]1c1ccccc1
InChIInChI=1S/C21H21N3O2/c1-21(12-18(25)24-20(26)23-2)11-16-9-8-14(13-22)10-17(16)19(21)15-6-4-3-5-7-15/h3-10,19H,11-12H2,1-2H3,(H2,23,24,25,26)/t19-,21-/m0/s1
InChIKeyQZOJKMDSVJEJLG-FPOVZHCZSA-N
MW347.42 g/mol
LogP3.10
Rot. Bonds3

About 2-[(1S,2S)-6-cyano-2-methyl-1-phenyl-1,3-dihydroinden-2-yl]-N-(methylcarbamoyl)acetamide

2-[(1S,2S)-6-cyano-2-methyl-1-phenyl-1,3-dihydroinden-2-yl]-N-(methylcarbamoyl)acetamide (PubChem CID 71187598) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-[(1S,2S)-6-cyano-2-methyl-1-phenyl-1,3-dihydroinden-2-yl]-N-(methylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(1S,2S)-6-cyano-2-methyl-1-phenyl-1,3-dihydroinden-2-yl]-N-(methylcarbamoyl)acetamide
PubChem CID71187598
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name2-[(1S,2S)-6-cyano-2-methyl-1-phenyl-1,3-dihydroinden-2-yl]-N-(methylcarbamoyl)acetamide
SMILESCNC(=O)NC(=O)C[C@]1(C)Cc2ccc(C#N)cc2[C@@H]1c1ccccc1
InChIInChI=1S/C21H21N3O2/c1-21(12-18(25)24-20(26)23-2)11-16-9-8-14(13-22)10-17(16)19(21)15-6-4-3-5-7-15/h3-10,19H,11-12H2,1-2H3,(H2,23,24,25,26)/t19-,21-/m0/s1
InChIKeyQZOJKMDSVJEJLG-FPOVZHCZSA-N
XLogP3.10
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R,2S)-6-cyano-2-methyl-1-phenyl-1,3-dihydroinden-2-yl]methanesulfonamide
CID 69041260
(2R,3S)-2-methyl-3-phenyl-2-[(1,3-thiazol-2-ylamino)methyl]-1,3-dihydroindene-5-carbonitrile
CID 143493993
N-[(1R,2S)-6-cyano-2-methyl-1-phenyl-1,3-dihydroinden-2-yl]thiophene-2-carboxamide
CID 69088896
N-(7-cyano-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-yl)benzamide
CID 54111455
3-hydroxy-2,2-dimethyl-1,3-dihydroindene-5-carbonitrile
CID 67081826
1-(6-cyano-3,3-dimethyl-1,2-dihydroinden-1-yl)-3-phenylurea
CID 10063698
6-cyano-4-(phenylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylic acid
CID 175600056
[2-(methylcarbamoylamino)-2-oxoethyl] 3-cyanobenzoate
CID 2635537
(2S,3S)-3'-oxo-3-(4-phenylphenyl)-1'-(1,3,4-thiadiazol-2-yl)spiro[1,3-dihydroindene-2,2'-aziridine]-5-carbonitrile
CID 89152504
(2S,3S)-2-formyl-2,3-dimethyl-1,3-dihydroindene-5-carbonitrile
CID 143493984
6-cyano-2-methyl-N-(1,3,4-thiadiazol-2-yl)-1-thiophen-2-yl-1,3-dihydroindene-2-carboxamide
CID 69041615
benzonitrile;N-methylpropanamide
CID 174788943

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-6-cyano-2-methyl-1-phenyl-1,3-dihydroinden-2-yl]-N-(methylcarbamoyl)acetamide?
The IUPAC name of 2-[(1S,2S)-6-cyano-2-methyl-1-phenyl-1,3-dihydroinden-2-yl]-N-(methylcarbamoyl)acetamide (CID 71187598) is 2-[(1S,2S)-6-cyano-2-methyl-1-phenyl-1,3-dihydroinden-2-yl]-N-(methylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(1S,2S)-6-cyano-2-methyl-1-phenyl-1,3-dihydroinden-2-yl]-N-(methylcarbamoyl)acetamide?
The canonical SMILES for 2-[(1S,2S)-6-cyano-2-methyl-1-phenyl-1,3-dihydroinden-2-yl]-N-(methylcarbamoyl)acetamide is CNC(=O)NC(=O)C[C@]1(C)Cc2ccc(C#N)cc2[C@@H]1c1ccccc1.
What is the InChIKey of 2-[(1S,2S)-6-cyano-2-methyl-1-phenyl-1,3-dihydroinden-2-yl]-N-(methylcarbamoyl)acetamide?
The InChIKey is QZOJKMDSVJEJLG-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-21(12-18(25)24-20(26)23-2)11-16-9-8-14(13-22)10-17(16)19(21)15-6-4-3-5-7-15/h3-10,19H,11-12H2,1-2H3,(H2,23,24,25,26)/t19-,21-/m0/s1.
What are the key properties of 2-[(1S,2S)-6-cyano-2-methyl-1-phenyl-1,3-dihydroinden-2-yl]-N-(methylcarbamoyl)acetamide?
2-[(1S,2S)-6-cyano-2-methyl-1-phenyl-1,3-dihydroinden-2-yl]-N-(methylcarbamoyl)acetamide has a molecular weight of 347.42 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-6-cyano-2-methyl-1-phenyl-1,3-dihydroinden-2-yl]-N-(methylcarbamoyl)acetamide is sourced from PubChem (CID 71187598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).