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

C22H19F3N4O — CID 86701619

IUPAC2-[[5-ethyl-7-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-indol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile
SMILESCCc1cc(C)c2[nH]cc(C(O)C(F)(F)F)c2c1Cc1nc2ccc(C#N)cc2[nH]1
InChIInChI=1S/C22H19F3N4O/c1-3-13-6-11(2)20-19(15(10-27-20)21(30)22(23,24)25)14(13)8-18-28-16-5-4-12(9-26)7-17(16)29-18/h4-7,10,21,27,30H,3,8H2,1-2H3,(H,28,29)
InChIKeyQUJPCPMSGZTNOM-UHFFFAOYSA-N
MW412.42 g/mol
LogP4.97
Rot. Bonds4

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

2-[[5-ethyl-7-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-indol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile (PubChem CID 86701619) has the molecular formula C22H19F3N4O and a molecular weight of 412.42 g/mol. Its IUPAC name is 2-[[5-ethyl-7-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-indol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[5-ethyl-7-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-indol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile
PubChem CID86701619
Molecular FormulaC22H19F3N4O
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Name2-[[5-ethyl-7-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-indol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile
SMILESCCc1cc(C)c2[nH]cc(C(O)C(F)(F)F)c2c1Cc1nc2ccc(C#N)cc2[nH]1
InChIInChI=1S/C22H19F3N4O/c1-3-13-6-11(2)20-19(15(10-27-20)21(30)22(23,24)25)14(13)8-18-28-16-5-4-12(9-26)7-17(16)29-18/h4-7,10,21,27,30H,3,8H2,1-2H3,(H,28,29)
InChIKeyQUJPCPMSGZTNOM-UHFFFAOYSA-N
XLogP4.97
TPSA88.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[7-(hydroxymethyl)-5-methyl-1H-indol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile
CID 86701685
2-ethyl-3H-benzimidazole-5-carbonitrile
CID 70184762
2-[(7-bromo-5-methyl-1H-indol-4-yl)methyl]-3H-benzimidazole-5-carbonitrile
CID 86701681
2-(6-cyano-1H-benzimidazol-2-yl)acetic acid
CID 22002129
2-[amino-(5-ethyl-7-methyl-1H-indol-4-yl)methyl]-3H-benzimidazole-5-carbonitrile
CID 86701632
ethyl 3-(6-cyano-1H-benzimidazol-2-yl)propanoate
CID 59214280
2-[1-(6-cyano-1H-benzimidazol-2-yl)-1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoroethoxy]acetic acid
CID 86701662
2-[2,2,2-trifluoro-1-hydroxy-1-[5-[(R)-hydroxy(methylamino)methyl]-7-methyl-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile
CID 90057030
2-[(5-ethyl-7-methyl-1H-indol-4-yl)methyl]-1H-benzimidazole
CID 141393452
2-heptyl-3H-benzimidazole-5-carbonitrile
CID 79004327
N-[(6-cyano-1H-benzimidazol-2-yl)methyl]acetamide
CID 124703638
2-[1-(5,7-dimethyl-1H-indol-4-yl)propyl]-3H-benzimidazole-5-carbonitrile
CID 147943521

Frequently Asked Questions

What is the IUPAC name of 2-[[5-ethyl-7-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-indol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-[[5-ethyl-7-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-indol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile (CID 86701619) is 2-[[5-ethyl-7-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-indol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[[5-ethyl-7-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-indol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[[5-ethyl-7-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-indol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile is CCc1cc(C)c2[nH]cc(C(O)C(F)(F)F)c2c1Cc1nc2ccc(C#N)cc2[nH]1.
What is the InChIKey of 2-[[5-ethyl-7-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-indol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile?
The InChIKey is QUJPCPMSGZTNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O/c1-3-13-6-11(2)20-19(15(10-27-20)21(30)22(23,24)25)14(13)8-18-28-16-5-4-12(9-26)7-17(16)29-18/h4-7,10,21,27,30H,3,8H2,1-2H3,(H,28,29).
What are the key properties of 2-[[5-ethyl-7-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-indol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile?
2-[[5-ethyl-7-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-indol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 412.42 g/mol, XLogP of 4.97, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-ethyl-7-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-indol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 86701619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).