2-[1-amino-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-1,3-dihydroisoindole-5-carbonitrile

C21H19F3N4O — CID 90010402

IUPAC2-[1-amino-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-1,3-dihydroisoindole-5-carbonitrile
SMILESCOc1cc(C)c2[nH]ccc2c1C(N)(N1Cc2ccc(C#N)cc2C1)C(F)(F)F
InChIInChI=1S/C21H19F3N4O/c1-12-7-17(29-2)18(16-5-6-27-19(12)16)20(26,21(22,23)24)28-10-14-4-3-13(9-25)8-15(14)11-28/h3-8,27H,10-11,26H2,1-2H3
InChIKeyNVHYHQZTRCANJU-UHFFFAOYSA-N
MW400.40 g/mol
LogP4.05
Rot. Bonds3

About 2-[1-amino-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-1,3-dihydroisoindole-5-carbonitrile

2-[1-amino-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-1,3-dihydroisoindole-5-carbonitrile (PubChem CID 90010402) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is 2-[1-amino-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-1,3-dihydroisoindole-5-carbonitrile.

Molecular Properties

Compound Name2-[1-amino-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-1,3-dihydroisoindole-5-carbonitrile
PubChem CID90010402
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name2-[1-amino-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-1,3-dihydroisoindole-5-carbonitrile
SMILESCOc1cc(C)c2[nH]ccc2c1C(N)(N1Cc2ccc(C#N)cc2C1)C(F)(F)F
InChIInChI=1S/C21H19F3N4O/c1-12-7-17(29-2)18(16-5-6-27-19(12)16)20(26,21(22,23)24)28-10-14-4-3-13(9-25)8-15(14)11-28/h3-8,27H,10-11,26H2,1-2H3
InChIKeyNVHYHQZTRCANJU-UHFFFAOYSA-N
XLogP4.05
TPSA78.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-hydroxy-1-[7-methyl-5-(2-methylpropyl)-1H-indol-4-yl]ethyl]-1,3-dihydroisoindole-5-carbonitrile
CID 90010844
2-[[5-(difluoromethoxy)-7-methyl-1H-indol-4-yl]-hydroxymethyl]-1,3-dihydroisoindole-5-carbonitrile
CID 90010335
2-[1-[amino(dihydroxy)methoxy]-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile
CID 123440574
2-[1-(2,2-dihydroxyethylamino)-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile
CID 123549971
2-[1-methoxy-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile
CID 71812266
ethane;2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1,3-dihydroisoindole-5-carbonitrile;2-methylprop-2-enenitrile;methyl thiohypoiodite;sulfanyl trifluoromethanesulfonate
CID 176667470
2-(5-cyano-1H-indol-2-yl)-2-(5-methoxy-7-methyl-1H-indol-4-yl)propanoic acid
CID 141393358
2-[(5-ethenyl-7-methyl-1H-indol-4-yl)methyl]-1,3-dihydroisoindole-5-carbonitrile
CID 90011016
ethyl 2-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethoxy]acetate
CID 90057038
2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1H-indole-5-carbonitrile
CID 141393467
ethane;2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile
CID 176667298
2-[1-(5,7-dimethyl-1H-indol-4-yl)-1-methoxyethyl]-3H-benzimidazole-5-carbonitrile
CID 86701604

Frequently Asked Questions

What is the IUPAC name of 2-[1-amino-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-1,3-dihydroisoindole-5-carbonitrile?
The IUPAC name of 2-[1-amino-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-1,3-dihydroisoindole-5-carbonitrile (CID 90010402) is 2-[1-amino-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-1,3-dihydroisoindole-5-carbonitrile.
What is the SMILES notation for 2-[1-amino-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-1,3-dihydroisoindole-5-carbonitrile?
The canonical SMILES for 2-[1-amino-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-1,3-dihydroisoindole-5-carbonitrile is COc1cc(C)c2[nH]ccc2c1C(N)(N1Cc2ccc(C#N)cc2C1)C(F)(F)F.
What is the InChIKey of 2-[1-amino-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-1,3-dihydroisoindole-5-carbonitrile?
The InChIKey is NVHYHQZTRCANJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O/c1-12-7-17(29-2)18(16-5-6-27-19(12)16)20(26,21(22,23)24)28-10-14-4-3-13(9-25)8-15(14)11-28/h3-8,27H,10-11,26H2,1-2H3.
What are the key properties of 2-[1-amino-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-1,3-dihydroisoindole-5-carbonitrile?
2-[1-amino-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-1,3-dihydroisoindole-5-carbonitrile has a molecular weight of 400.40 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-amino-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-1,3-dihydroisoindole-5-carbonitrile is sourced from PubChem (CID 90010402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).