4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine

C20H21F3N2 — CID 3998178

IUPAC4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
SMILESCc1ccc2[nH]c(-c3ccc(C(F)(F)F)cc3)c(CCCCN)c2c1
InChIInChI=1S/C20H21F3N2/c1-13-5-10-18-17(12-13)16(4-2-3-11-24)19(25-18)14-6-8-15(9-7-14)20(21,22)23/h5-10,12,25H,2-4,11,24H2,1H3
InChIKeyMIDJVXSQSMDUGB-UHFFFAOYSA-N
MW346.40 g/mol
LogP5.44
Rot. Bonds5

About 4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine

4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine (PubChem CID 3998178) has the molecular formula C20H21F3N2 and a molecular weight of 346.40 g/mol. Its IUPAC name is 4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
PubChem CID3998178
Molecular FormulaC20H21F3N2
Molecular Weight346.40 g/mol
Exact Mass346.17
IUPAC Name4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
SMILESCc1ccc2[nH]c(-c3ccc(C(F)(F)F)cc3)c(CCCCN)c2c1
InChIInChI=1S/C20H21F3N2/c1-13-5-10-18-17(12-13)16(4-2-3-11-24)19(25-18)14-6-8-15(9-7-14)20(21,22)23/h5-10,12,25H,2-4,11,24H2,1H3
InChIKeyMIDJVXSQSMDUGB-UHFFFAOYSA-N
XLogP5.44
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.40
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine 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

4-[5-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4033296
4-[2-(3,4-dichlorophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine
CID 3602353
4-[2-(3-iodophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine
CID 3329272
4-[5-tert-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 5131394
4-[2-thiophen-2-yl-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3472968
4-[2-(3-methylthiophen-2-yl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4299973
4-[5-tert-butyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3307604
4-[5-chloro-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3978108
2-[3-(4-aminobutyl)-2-(4-tert-butylphenyl)-1H-indol-5-yl]acetic acid
CID 3972903
4-[5,7-dimethyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4603225
4-[5-chloro-2-(4-methylphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3615736
3-(4-aminobutyl)-2-[3-(trifluoromethyl)phenyl]-1H-indole-5-carbonitrile
CID 4012073

Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine (CID 3998178) is 4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine is Cc1ccc2[nH]c(-c3ccc(C(F)(F)F)cc3)c(CCCCN)c2c1.
What is the InChIKey of 4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine?
The InChIKey is MIDJVXSQSMDUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2/c1-13-5-10-18-17(12-13)16(4-2-3-11-24)19(25-18)14-6-8-15(9-7-14)20(21,22)23/h5-10,12,25H,2-4,11,24H2,1H3.
What are the key properties of 4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine?
4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine has a molecular weight of 346.40 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3998178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).