3-(4-aminobutyl)-2-[3-(trifluoromethyl)phenyl]-1H-indole-5-carbonitrile

C20H18F3N3 — CID 4012073

IUPAC3-(4-aminobutyl)-2-[3-(trifluoromethyl)phenyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]c(-c3cccc(C(F)(F)F)c3)c(CCCCN)c2c1
InChIInChI=1S/C20H18F3N3/c21-20(22,23)15-5-3-4-14(11-15)19-16(6-1-2-9-24)17-10-13(12-25)7-8-18(17)26-19/h3-5,7-8,10-11,26H,1-2,6,9,24H2
InChIKeyZAHPNNMGYFCNIK-UHFFFAOYSA-N
MW357.38 g/mol
LogP5.01
Rot. Bonds5

About 3-(4-aminobutyl)-2-[3-(trifluoromethyl)phenyl]-1H-indole-5-carbonitrile

3-(4-aminobutyl)-2-[3-(trifluoromethyl)phenyl]-1H-indole-5-carbonitrile (PubChem CID 4012073) has the molecular formula C20H18F3N3 and a molecular weight of 357.38 g/mol. Its IUPAC name is 3-(4-aminobutyl)-2-[3-(trifluoromethyl)phenyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-(4-aminobutyl)-2-[3-(trifluoromethyl)phenyl]-1H-indole-5-carbonitrile
PubChem CID4012073
Molecular FormulaC20H18F3N3
Molecular Weight357.38 g/mol
Exact Mass357.15
IUPAC Name3-(4-aminobutyl)-2-[3-(trifluoromethyl)phenyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]c(-c3cccc(C(F)(F)F)c3)c(CCCCN)c2c1
InChIInChI=1S/C20H18F3N3/c21-20(22,23)15-5-3-4-14(11-15)19-16(6-1-2-9-24)17-10-13(12-25)7-8-18(17)26-19/h3-5,7-8,10-11,26H,1-2,6,9,24H2
InChIKeyZAHPNNMGYFCNIK-UHFFFAOYSA-N
XLogP5.01
TPSA65.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.38
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(4-aminobutyl)-2-[3-(trifluoromethyl)phenyl]-1H-indole-5-carbonitrile 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-(4-aminobutyl)-2-(4-chlorophenyl)-1H-indole-5-carbonitrile
CID 3688893
3-(4-aminobutyl)-2-(3,4-dimethoxyphenyl)-1H-indole-5-carbonitrile
CID 4213545
4-[2-(2,3-dichlorophenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 5183043
4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3998178
3-(4-aminobutyl)-2-(2,4-dichlorophenyl)-1H-indole-5-carbonitrile
CID 4022395
3-(4-aminobutyl)-2-(2-chloro-4-fluorophenyl)-1H-indole-5-carbonitrile
CID 4039429
4-[7-butan-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 4989080
4-[2-thiophen-2-yl-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3472968
4-[2-(3-iodophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine
CID 3329272
4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3565408
4-[5-fluoro-2-(2-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4027468
4-[5-butyl-2-(3-chlorophenyl)-1H-indol-3-yl]butan-1-amine
CID 3340482

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutyl)-2-[3-(trifluoromethyl)phenyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-(4-aminobutyl)-2-[3-(trifluoromethyl)phenyl]-1H-indole-5-carbonitrile (CID 4012073) is 3-(4-aminobutyl)-2-[3-(trifluoromethyl)phenyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-(4-aminobutyl)-2-[3-(trifluoromethyl)phenyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-(4-aminobutyl)-2-[3-(trifluoromethyl)phenyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]c(-c3cccc(C(F)(F)F)c3)c(CCCCN)c2c1.
What is the InChIKey of 3-(4-aminobutyl)-2-[3-(trifluoromethyl)phenyl]-1H-indole-5-carbonitrile?
The InChIKey is ZAHPNNMGYFCNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3/c21-20(22,23)15-5-3-4-14(11-15)19-16(6-1-2-9-24)17-10-13(12-25)7-8-18(17)26-19/h3-5,7-8,10-11,26H,1-2,6,9,24H2.
What are the key properties of 3-(4-aminobutyl)-2-[3-(trifluoromethyl)phenyl]-1H-indole-5-carbonitrile?
3-(4-aminobutyl)-2-[3-(trifluoromethyl)phenyl]-1H-indole-5-carbonitrile has a molecular weight of 357.38 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutyl)-2-[3-(trifluoromethyl)phenyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 4012073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).