2-[1-[5-ethyl-7-methyl-3-(trifluoromethyl)-1H-indol-4-yl]-1-hydroxyethyl]-1,3-dihydroisoindole-5-carbonitrile

C23H22F3N3O — CID 90010519

IUPAC2-[1-[5-ethyl-7-methyl-3-(trifluoromethyl)-1H-indol-4-yl]-1-hydroxyethyl]-1,3-dihydroisoindole-5-carbonitrile
SMILESCCc1cc(C)c2[nH]cc(C(F)(F)F)c2c1C(C)(O)N1Cc2ccc(C#N)cc2C1
InChIInChI=1S/C23H22F3N3O/c1-4-15-7-13(2)21-19(18(10-28-21)23(24,25)26)20(15)22(3,30)29-11-16-6-5-14(9-27)8-17(16)12-29/h5-8,10,28,30H,4,11-12H2,1-3H3
InChIKeyZRJLJHKIIYHAPP-UHFFFAOYSA-N
MW413.44 g/mol
LogP5.11
Rot. Bonds3

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

2-[1-[5-ethyl-7-methyl-3-(trifluoromethyl)-1H-indol-4-yl]-1-hydroxyethyl]-1,3-dihydroisoindole-5-carbonitrile (PubChem CID 90010519) has the molecular formula C23H22F3N3O and a molecular weight of 413.44 g/mol. Its IUPAC name is 2-[1-[5-ethyl-7-methyl-3-(trifluoromethyl)-1H-indol-4-yl]-1-hydroxyethyl]-1,3-dihydroisoindole-5-carbonitrile.

Molecular Properties

Compound Name2-[1-[5-ethyl-7-methyl-3-(trifluoromethyl)-1H-indol-4-yl]-1-hydroxyethyl]-1,3-dihydroisoindole-5-carbonitrile
PubChem CID90010519
Molecular FormulaC23H22F3N3O
Molecular Weight413.44 g/mol
Exact Mass413.17
IUPAC Name2-[1-[5-ethyl-7-methyl-3-(trifluoromethyl)-1H-indol-4-yl]-1-hydroxyethyl]-1,3-dihydroisoindole-5-carbonitrile
SMILESCCc1cc(C)c2[nH]cc(C(F)(F)F)c2c1C(C)(O)N1Cc2ccc(C#N)cc2C1
InChIInChI=1S/C23H22F3N3O/c1-4-15-7-13(2)21-19(18(10-28-21)23(24,25)26)20(15)22(3,30)29-11-16-6-5-14(9-27)8-17(16)12-29/h5-8,10,28,30H,4,11-12H2,1-3H3
InChIKeyZRJLJHKIIYHAPP-UHFFFAOYSA-N
XLogP5.11
TPSA63.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.44
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-ethyl-7-methyl-3-(trifluoromethyl)-1H-indol-4-yl]-1-hydroxyethyl]-1,3-dihydroisoindole-5-carbonitrile?
The IUPAC name of 2-[1-[5-ethyl-7-methyl-3-(trifluoromethyl)-1H-indol-4-yl]-1-hydroxyethyl]-1,3-dihydroisoindole-5-carbonitrile (CID 90010519) is 2-[1-[5-ethyl-7-methyl-3-(trifluoromethyl)-1H-indol-4-yl]-1-hydroxyethyl]-1,3-dihydroisoindole-5-carbonitrile.
What is the SMILES notation for 2-[1-[5-ethyl-7-methyl-3-(trifluoromethyl)-1H-indol-4-yl]-1-hydroxyethyl]-1,3-dihydroisoindole-5-carbonitrile?
The canonical SMILES for 2-[1-[5-ethyl-7-methyl-3-(trifluoromethyl)-1H-indol-4-yl]-1-hydroxyethyl]-1,3-dihydroisoindole-5-carbonitrile is CCc1cc(C)c2[nH]cc(C(F)(F)F)c2c1C(C)(O)N1Cc2ccc(C#N)cc2C1.
What is the InChIKey of 2-[1-[5-ethyl-7-methyl-3-(trifluoromethyl)-1H-indol-4-yl]-1-hydroxyethyl]-1,3-dihydroisoindole-5-carbonitrile?
The InChIKey is ZRJLJHKIIYHAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O/c1-4-15-7-13(2)21-19(18(10-28-21)23(24,25)26)20(15)22(3,30)29-11-16-6-5-14(9-27)8-17(16)12-29/h5-8,10,28,30H,4,11-12H2,1-3H3.
What are the key properties of 2-[1-[5-ethyl-7-methyl-3-(trifluoromethyl)-1H-indol-4-yl]-1-hydroxyethyl]-1,3-dihydroisoindole-5-carbonitrile?
2-[1-[5-ethyl-7-methyl-3-(trifluoromethyl)-1H-indol-4-yl]-1-hydroxyethyl]-1,3-dihydroisoindole-5-carbonitrile has a molecular weight of 413.44 g/mol, XLogP of 5.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-ethyl-7-methyl-3-(trifluoromethyl)-1H-indol-4-yl]-1-hydroxyethyl]-1,3-dihydroisoindole-5-carbonitrile is sourced from PubChem (CID 90010519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).