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

C19H17ClF3IN2 — CID 3992197

IUPAC4-[4-chloro-2-(3-iodophenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2cccc(I)c2)[nH]c2c(C(F)(F)F)ccc(Cl)c12
InChIInChI=1S/C19H17ClF3IN2/c20-15-8-7-14(19(21,22)23)18-16(15)13(6-1-2-9-25)17(26-18)11-4-3-5-12(24)10-11/h3-5,7-8,10,26H,1-2,6,9,25H2
InChIKeyFFGFFCUWUWBLGV-UHFFFAOYSA-N
MW492.71 g/mol
LogP6.39
Rot. Bonds5

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

4-[4-chloro-2-(3-iodophenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine (PubChem CID 3992197) has the molecular formula C19H17ClF3IN2 and a molecular weight of 492.71 g/mol. Its IUPAC name is 4-[4-chloro-2-(3-iodophenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[4-chloro-2-(3-iodophenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
PubChem CID3992197
Molecular FormulaC19H17ClF3IN2
Molecular Weight492.71 g/mol
Exact Mass492.01
IUPAC Name4-[4-chloro-2-(3-iodophenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2cccc(I)c2)[nH]c2c(C(F)(F)F)ccc(Cl)c12
InChIInChI=1S/C19H17ClF3IN2/c20-15-8-7-14(19(21,22)23)18-16(15)13(6-1-2-9-25)17(26-18)11-4-3-5-12(24)10-11/h3-5,7-8,10,26H,1-2,6,9,25H2
InChIKeyFFGFFCUWUWBLGV-UHFFFAOYSA-N
XLogP6.39
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.71
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[4-chloro-2-(4-chlorophenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3630655
4-[4-chloro-2-pyridin-3-yl-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4235880
4-[4-chloro-2-(2-methylphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3988137
4-[2-(1,3-benzothiazol-2-yl)-4-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3494496
4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-fluoro-1H-indol-3-yl]butan-1-amine
CID 3569575
4-[2-(3-bromophenyl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3688892
4-(4,7-dichloro-2-pyridin-4-yl-1H-indol-3-yl)butan-1-amine
CID 5228525
4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3565408
4-[5-chloro-2-(4-methylphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3615736
4-[2-(3-iodophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine
CID 3329272
4-(5,7-dichloro-2-phenyl-1H-indol-3-yl)butan-1-amine
CID 3460456
4-[5-chloro-2-(4-ethylphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3500746

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-(3-iodophenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[4-chloro-2-(3-iodophenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine (CID 3992197) is 4-[4-chloro-2-(3-iodophenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[4-chloro-2-(3-iodophenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[4-chloro-2-(3-iodophenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine is NCCCCc1c(-c2cccc(I)c2)[nH]c2c(C(F)(F)F)ccc(Cl)c12.
What is the InChIKey of 4-[4-chloro-2-(3-iodophenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is FFGFFCUWUWBLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3IN2/c20-15-8-7-14(19(21,22)23)18-16(15)13(6-1-2-9-25)17(26-18)11-4-3-5-12(24)10-11/h3-5,7-8,10,26H,1-2,6,9,25H2.
What are the key properties of 4-[4-chloro-2-(3-iodophenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
4-[4-chloro-2-(3-iodophenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 492.71 g/mol, XLogP of 6.39, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-(3-iodophenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3992197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).