4-[1-(3-butyl-5-chloro-6-fluoro-1H-indol-2-yl)ethyl]benzonitrile

C21H20ClFN2 — CID 168972363

IUPAC4-[1-(3-butyl-5-chloro-6-fluoro-1H-indol-2-yl)ethyl]benzonitrile
SMILESCCCCc1c(C(C)c2ccc(C#N)cc2)[nH]c2cc(F)c(Cl)cc12
InChIInChI=1S/C21H20ClFN2/c1-3-4-5-16-17-10-18(22)19(23)11-20(17)25-21(16)13(2)15-8-6-14(12-24)7-9-15/h6-11,13,25H,3-5H2,1-2H3
InChIKeyMTTMSKLIGHDNDN-UHFFFAOYSA-N
MW354.86 g/mol
LogP6.33
Rot. Bonds5

About 4-[1-(3-butyl-5-chloro-6-fluoro-1H-indol-2-yl)ethyl]benzonitrile

4-[1-(3-butyl-5-chloro-6-fluoro-1H-indol-2-yl)ethyl]benzonitrile (PubChem CID 168972363) has the molecular formula C21H20ClFN2 and a molecular weight of 354.86 g/mol. Its IUPAC name is 4-[1-(3-butyl-5-chloro-6-fluoro-1H-indol-2-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-(3-butyl-5-chloro-6-fluoro-1H-indol-2-yl)ethyl]benzonitrile
PubChem CID168972363
Molecular FormulaC21H20ClFN2
Molecular Weight354.86 g/mol
Exact Mass354.13
IUPAC Name4-[1-(3-butyl-5-chloro-6-fluoro-1H-indol-2-yl)ethyl]benzonitrile
SMILESCCCCc1c(C(C)c2ccc(C#N)cc2)[nH]c2cc(F)c(Cl)cc12
InChIInChI=1S/C21H20ClFN2/c1-3-4-5-16-17-10-18(22)19(23)11-20(17)25-21(16)13(2)15-8-6-14(12-24)7-9-15/h6-11,13,25H,3-5H2,1-2H3
InChIKeyMTTMSKLIGHDNDN-UHFFFAOYSA-N
XLogP6.33
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.86
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4-[1-(3-butyl-5-chloro-6-fluoro-1H-indol-2-yl)ethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-butyl-2-[1-(4-butylphenyl)ethyl]-5-chloro-6-fluoro-1H-indole
CID 168972759
3-butyl-5-chloro-2-[1-(4-propylphenyl)ethyl]-1H-indole
CID 168972622
CID 168972349
CID 168972349
4-[1-(4-chlorophenyl)ethyl]benzonitrile
CID 77428758
3-butyl-5-chloro-2-[(1S)-1-(4-methylphenyl)ethyl]-1H-indole;2-methylpent-1-ene;N-[(E)-pent-2-en-2-yl]propan-1-imine
CID 168972420
3-butyl-5-chloro-2-[1-(4-ethylphenyl)ethyl]-1H-indole;1-propoxypropane;N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]pentan-2-imine
CID 168972315
3-heptyl-2-methyl-4-oxo-1H-quinoline-7-carbonitrile
CID 46234684
4-dodecan-6-ylbenzonitrile
CID 143747223
4-[(1R)-1-(4-methylphenyl)ethyl]benzonitrile
CID 143144069
3-ethyl-2-methyl-1H-indole-6-carbonitrile
CID 143660635
4-(1-hydroxynonyl)benzonitrile
CID 115480852
3-(4-aminobutyl)-2-(2-chloro-4-fluorophenyl)-1H-indole-5-carbonitrile
CID 4039429

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-butyl-5-chloro-6-fluoro-1H-indol-2-yl)ethyl]benzonitrile?
The IUPAC name of 4-[1-(3-butyl-5-chloro-6-fluoro-1H-indol-2-yl)ethyl]benzonitrile (CID 168972363) is 4-[1-(3-butyl-5-chloro-6-fluoro-1H-indol-2-yl)ethyl]benzonitrile.
What is the SMILES notation for 4-[1-(3-butyl-5-chloro-6-fluoro-1H-indol-2-yl)ethyl]benzonitrile?
The canonical SMILES for 4-[1-(3-butyl-5-chloro-6-fluoro-1H-indol-2-yl)ethyl]benzonitrile is CCCCc1c(C(C)c2ccc(C#N)cc2)[nH]c2cc(F)c(Cl)cc12.
What is the InChIKey of 4-[1-(3-butyl-5-chloro-6-fluoro-1H-indol-2-yl)ethyl]benzonitrile?
The InChIKey is MTTMSKLIGHDNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2/c1-3-4-5-16-17-10-18(22)19(23)11-20(17)25-21(16)13(2)15-8-6-14(12-24)7-9-15/h6-11,13,25H,3-5H2,1-2H3.
What are the key properties of 4-[1-(3-butyl-5-chloro-6-fluoro-1H-indol-2-yl)ethyl]benzonitrile?
4-[1-(3-butyl-5-chloro-6-fluoro-1H-indol-2-yl)ethyl]benzonitrile has a molecular weight of 354.86 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-butyl-5-chloro-6-fluoro-1H-indol-2-yl)ethyl]benzonitrile is sourced from PubChem (CID 168972363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).