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

C23H26ClF3N2 — CID 3252240

IUPAC4-[5-butan-2-yl-2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
SMILESCCC(C)c1ccc2[nH]c(-c3ccc(Cl)c(C(F)(F)F)c3)c(CCCCN)c2c1
InChIInChI=1S/C23H26ClF3N2/c1-3-14(2)15-8-10-21-18(12-15)17(6-4-5-11-28)22(29-21)16-7-9-20(24)19(13-16)23(25,26)27/h7-10,12-14,29H,3-6,11,28H2,1-2H3
InChIKeyREZYHAXUJZOVAF-UHFFFAOYSA-N
MW422.92 g/mol
LogP7.30
Rot. Bonds7

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

4-[5-butan-2-yl-2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine (PubChem CID 3252240) has the molecular formula C23H26ClF3N2 and a molecular weight of 422.92 g/mol. Its IUPAC name is 4-[5-butan-2-yl-2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5-butan-2-yl-2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
PubChem CID3252240
Molecular FormulaC23H26ClF3N2
Molecular Weight422.92 g/mol
Exact Mass422.17
IUPAC Name4-[5-butan-2-yl-2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
SMILESCCC(C)c1ccc2[nH]c(-c3ccc(Cl)c(C(F)(F)F)c3)c(CCCCN)c2c1
InChIInChI=1S/C23H26ClF3N2/c1-3-14(2)15-8-10-21-18(12-15)17(6-4-5-11-28)22(29-21)16-7-9-20(24)19(13-16)23(25,26)27/h7-10,12-14,29H,3-6,11,28H2,1-2H3
InChIKeyREZYHAXUJZOVAF-UHFFFAOYSA-N
XLogP7.30
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.92
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3565408
4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-fluoro-1H-indol-3-yl]butan-1-amine
CID 3569575
4-[2-(3,4-dichlorophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine
CID 3602353
4-[5-butan-2-yl-2-(2-iodophenyl)-1H-indol-3-yl]butan-1-amine
CID 3375410
4-[5-butyl-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine
CID 3644424
4-[5-bromo-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine
CID 4039818
4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3998178
2-[5-[(2R)-butan-2-yl]-2-methyl-1H-indol-3-yl]ethanamine
CID 1381973
4-[5-chloro-2-(4-ethylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3990175
4-[2-(5-bromoquinolin-8-yl)-5-butan-2-yl-1H-indol-3-yl]butan-1-amine
CID 3963169
4-[5-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4033296
4-[5-chloro-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3978108

Frequently Asked Questions

What is the IUPAC name of 4-[5-butan-2-yl-2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[5-butan-2-yl-2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine (CID 3252240) is 4-[5-butan-2-yl-2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[5-butan-2-yl-2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[5-butan-2-yl-2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine is CCC(C)c1ccc2[nH]c(-c3ccc(Cl)c(C(F)(F)F)c3)c(CCCCN)c2c1.
What is the InChIKey of 4-[5-butan-2-yl-2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine?
The InChIKey is REZYHAXUJZOVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N2/c1-3-14(2)15-8-10-21-18(12-15)17(6-4-5-11-28)22(29-21)16-7-9-20(24)19(13-16)23(25,26)27/h7-10,12-14,29H,3-6,11,28H2,1-2H3.
What are the key properties of 4-[5-butan-2-yl-2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine?
4-[5-butan-2-yl-2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine has a molecular weight of 422.92 g/mol, XLogP of 7.30, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-butan-2-yl-2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3252240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).