4-[4-(6-fluoro-1H-benzimidazol-2-yl)-2,3-dimethylindol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzonitrile

C30H28FN5O — CID 66897655

IUPAC4-[4-(6-fluoro-1H-benzimidazol-2-yl)-2,3-dimethylindol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzonitrile
SMILESCc1c(C)n(-c2ccc(C#N)c(NC3CCC(O)CC3)c2)c2cccc(-c3nc4ccc(F)cc4[nH]3)c12
InChIInChI=1S/C30H28FN5O/c1-17-18(2)36(22-10-6-19(16-32)26(15-22)33-21-8-11-23(37)12-9-21)28-5-3-4-24(29(17)28)30-34-25-13-7-20(31)14-27(25)35-30/h3-7,10,13-15,21,23,33,37H,8-9,11-12H2,1-2H3,(H,34,35)
InChIKeyZLPFKTHXFVQDST-UHFFFAOYSA-N
MW493.59 g/mol
LogP6.52
Rot. Bonds4

About 4-[4-(6-fluoro-1H-benzimidazol-2-yl)-2,3-dimethylindol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzonitrile

4-[4-(6-fluoro-1H-benzimidazol-2-yl)-2,3-dimethylindol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzonitrile (PubChem CID 66897655) has the molecular formula C30H28FN5O and a molecular weight of 493.59 g/mol. Its IUPAC name is 4-[4-(6-fluoro-1H-benzimidazol-2-yl)-2,3-dimethylindol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzonitrile.

Molecular Properties

Compound Name4-[4-(6-fluoro-1H-benzimidazol-2-yl)-2,3-dimethylindol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzonitrile
PubChem CID66897655
Molecular FormulaC30H28FN5O
Molecular Weight493.59 g/mol
Exact Mass493.23
IUPAC Name4-[4-(6-fluoro-1H-benzimidazol-2-yl)-2,3-dimethylindol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzonitrile
SMILESCc1c(C)n(-c2ccc(C#N)c(NC3CCC(O)CC3)c2)c2cccc(-c3nc4ccc(F)cc4[nH]3)c12
InChIInChI=1S/C30H28FN5O/c1-17-18(2)36(22-10-6-19(16-32)26(15-22)33-21-8-11-23(37)12-9-21)28-5-3-4-24(29(17)28)30-34-25-13-7-20(31)14-27(25)35-30/h3-7,10,13-15,21,23,33,37H,8-9,11-12H2,1-2H3,(H,34,35)
InChIKeyZLPFKTHXFVQDST-UHFFFAOYSA-N
XLogP6.52
TPSA89.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.59
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-fluoro-1H-benzimidazol-2-yl)-2,3-dimethylindol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzonitrile?
The IUPAC name of 4-[4-(6-fluoro-1H-benzimidazol-2-yl)-2,3-dimethylindol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzonitrile (CID 66897655) is 4-[4-(6-fluoro-1H-benzimidazol-2-yl)-2,3-dimethylindol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzonitrile.
What is the SMILES notation for 4-[4-(6-fluoro-1H-benzimidazol-2-yl)-2,3-dimethylindol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzonitrile?
The canonical SMILES for 4-[4-(6-fluoro-1H-benzimidazol-2-yl)-2,3-dimethylindol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzonitrile is Cc1c(C)n(-c2ccc(C#N)c(NC3CCC(O)CC3)c2)c2cccc(-c3nc4ccc(F)cc4[nH]3)c12.
What is the InChIKey of 4-[4-(6-fluoro-1H-benzimidazol-2-yl)-2,3-dimethylindol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzonitrile?
The InChIKey is ZLPFKTHXFVQDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O/c1-17-18(2)36(22-10-6-19(16-32)26(15-22)33-21-8-11-23(37)12-9-21)28-5-3-4-24(29(17)28)30-34-25-13-7-20(31)14-27(25)35-30/h3-7,10,13-15,21,23,33,37H,8-9,11-12H2,1-2H3,(H,34,35).
What are the key properties of 4-[4-(6-fluoro-1H-benzimidazol-2-yl)-2,3-dimethylindol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzonitrile?
4-[4-(6-fluoro-1H-benzimidazol-2-yl)-2,3-dimethylindol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzonitrile has a molecular weight of 493.59 g/mol, XLogP of 6.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-fluoro-1H-benzimidazol-2-yl)-2,3-dimethylindol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzonitrile is sourced from PubChem (CID 66897655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).