4-[5-chloro-7-methyl-2-[2-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine

C20H20ClF3N2 — CID 3892985

IUPAC4-[5-chloro-7-methyl-2-[2-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
SMILESCc1cc(Cl)cc2c(CCCCN)c(-c3ccccc3C(F)(F)F)[nH]c12
InChIInChI=1S/C20H20ClF3N2/c1-12-10-13(21)11-16-14(6-4-5-9-25)19(26-18(12)16)15-7-2-3-8-17(15)20(22,23)24/h2-3,7-8,10-11,26H,4-6,9,25H2,1H3
InChIKeyMPHIXQMELHUXDW-UHFFFAOYSA-N
MW380.84 g/mol
LogP6.10
Rot. Bonds5

About 4-[5-chloro-7-methyl-2-[2-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine

4-[5-chloro-7-methyl-2-[2-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine (PubChem CID 3892985) has the molecular formula C20H20ClF3N2 and a molecular weight of 380.84 g/mol. Its IUPAC name is 4-[5-chloro-7-methyl-2-[2-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5-chloro-7-methyl-2-[2-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
PubChem CID3892985
Molecular FormulaC20H20ClF3N2
Molecular Weight380.84 g/mol
Exact Mass380.13
IUPAC Name4-[5-chloro-7-methyl-2-[2-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
SMILESCc1cc(Cl)cc2c(CCCCN)c(-c3ccccc3C(F)(F)F)[nH]c12
InChIInChI=1S/C20H20ClF3N2/c1-12-10-13(21)11-16-14(6-4-5-9-25)19(26-18(12)16)15-7-2-3-8-17(15)20(22,23)24/h2-3,7-8,10-11,26H,4-6,9,25H2,1H3
InChIKeyMPHIXQMELHUXDW-UHFFFAOYSA-N
XLogP6.10
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.84
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[5-chloro-7-methyl-2-[2-(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-chloro-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3665448
4-[5-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3574598
4-[5-chloro-7-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5099960
4-[5-chloro-2-(4-methylphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3615736
4-(5-chloro-7-methyl-2-pyridin-2-yl-1H-indol-3-yl)butan-1-amine
CID 3574352
4-[4-chloro-2-(2-methylphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3988137
4-[5-chloro-2-pyridin-2-yl-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3981859
4-[2-(3-bromophenyl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3688892
4-[5-chloro-2-(4-ethylphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3500746
4-[2-(5-bromoquinolin-8-yl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3357448
4-[2-(5-bromo-2-methoxyphenyl)-5-chloro-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3561539
4-[5,7-dichloro-2-(2-methoxy-3-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4222400

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-7-methyl-2-[2-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[5-chloro-7-methyl-2-[2-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine (CID 3892985) is 4-[5-chloro-7-methyl-2-[2-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[5-chloro-7-methyl-2-[2-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[5-chloro-7-methyl-2-[2-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine is Cc1cc(Cl)cc2c(CCCCN)c(-c3ccccc3C(F)(F)F)[nH]c12.
What is the InChIKey of 4-[5-chloro-7-methyl-2-[2-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine?
The InChIKey is MPHIXQMELHUXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N2/c1-12-10-13(21)11-16-14(6-4-5-9-25)19(26-18(12)16)15-7-2-3-8-17(15)20(22,23)24/h2-3,7-8,10-11,26H,4-6,9,25H2,1H3.
What are the key properties of 4-[5-chloro-7-methyl-2-[2-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine?
4-[5-chloro-7-methyl-2-[2-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine has a molecular weight of 380.84 g/mol, XLogP of 6.10, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-7-methyl-2-[2-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3892985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).