2-[5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1H-indol-2-yl]benzonitrile

C24H23ClN4O — CID 67941288

IUPAC2-[5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1H-indol-2-yl]benzonitrile
SMILESCCCCc1nc(Cl)c(CO)n1Cc1ccc2[nH]c(-c3ccccc3C#N)cc2c1
InChIInChI=1S/C24H23ClN4O/c1-2-3-8-23-28-24(25)22(15-30)29(23)14-16-9-10-20-18(11-16)12-21(27-20)19-7-5-4-6-17(19)13-26/h4-7,9-12,27,30H,2-3,8,14-15H2,1H3
InChIKeyQAIVAVIINOMLGR-UHFFFAOYSA-N
MW418.93 g/mol
LogP5.44
Rot. Bonds7

About 2-[5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1H-indol-2-yl]benzonitrile

2-[5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1H-indol-2-yl]benzonitrile (PubChem CID 67941288) has the molecular formula C24H23ClN4O and a molecular weight of 418.93 g/mol. Its IUPAC name is 2-[5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1H-indol-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1H-indol-2-yl]benzonitrile
PubChem CID67941288
Molecular FormulaC24H23ClN4O
Molecular Weight418.93 g/mol
Exact Mass418.16
IUPAC Name2-[5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1H-indol-2-yl]benzonitrile
SMILESCCCCc1nc(Cl)c(CO)n1Cc1ccc2[nH]c(-c3ccccc3C#N)cc2c1
InChIInChI=1S/C24H23ClN4O/c1-2-3-8-23-28-24(25)22(15-30)29(23)14-16-9-10-20-18(11-16)12-21(27-20)19-7-5-4-6-17(19)13-26/h4-7,9-12,27,30H,2-3,8,14-15H2,1H3
InChIKeyQAIVAVIINOMLGR-UHFFFAOYSA-N
XLogP5.44
TPSA77.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.93
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzonitrile;[2-butyl-5-chloro-3-[[4-[2-(1-trimethylstannyltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 88626151
[2-butyl-5-chloro-3-[[4-(2-iodophenyl)phenyl]methyl]imidazol-4-yl]methanol
CID 19955610
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 3961
potassium;[2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methanol;hydride
CID 173289798
dipotassium bis([2-butyl-5-chloro-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol)
CID 141081741
potassium [2-butyl-5-chloro-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 11751549
[2-butyl-5-chloro-3-[[6-(2H-tetrazol-5-yl)naphthalen-2-yl]methyl]imidazol-4-yl]methanol
CID 15699054
2-[4-[(5-bromo-2-butyl-6-ethyl-4-oxopyrimidin-1-yl)methyl]phenyl]benzonitrile
CID 90836826
2-[4-[[2-butyl-7-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzonitrile
CID 19792172
[5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(4,4,4-trideuteriobutyl)imidazol-4-yl]methanol
CID 45039667
2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde;[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 167599021
5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid
CID 15675420

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1H-indol-2-yl]benzonitrile?
The IUPAC name of 2-[5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1H-indol-2-yl]benzonitrile (CID 67941288) is 2-[5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1H-indol-2-yl]benzonitrile.
What is the SMILES notation for 2-[5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1H-indol-2-yl]benzonitrile?
The canonical SMILES for 2-[5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1H-indol-2-yl]benzonitrile is CCCCc1nc(Cl)c(CO)n1Cc1ccc2[nH]c(-c3ccccc3C#N)cc2c1.
What is the InChIKey of 2-[5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1H-indol-2-yl]benzonitrile?
The InChIKey is QAIVAVIINOMLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O/c1-2-3-8-23-28-24(25)22(15-30)29(23)14-16-9-10-20-18(11-16)12-21(27-20)19-7-5-4-6-17(19)13-26/h4-7,9-12,27,30H,2-3,8,14-15H2,1H3.
What are the key properties of 2-[5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1H-indol-2-yl]benzonitrile?
2-[5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1H-indol-2-yl]benzonitrile has a molecular weight of 418.93 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1H-indol-2-yl]benzonitrile is sourced from PubChem (CID 67941288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).