3-[chloro-(1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1-propylindole

C27H22ClF3N2 — CID 155772223

IUPAC3-[chloro-(1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1-propylindole
SMILESCCCn1cc(C(Cl)(c2ccc(C(F)(F)F)cc2)c2c[nH]c3ccccc23)c2ccccc21
InChIInChI=1S/C27H22ClF3N2/c1-2-15-33-17-23(21-8-4-6-10-25(21)33)26(28,18-11-13-19(14-12-18)27(29,30)31)22-16-32-24-9-5-3-7-20(22)24/h3-14,16-17,32H,2,15H2,1H3
InChIKeyPUQLRBZMANNPAJ-UHFFFAOYSA-N
MW466.93 g/mol
LogP8.08
Rot. Bonds5

About 3-[chloro-(1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1-propylindole

3-[chloro-(1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1-propylindole (PubChem CID 155772223) has the molecular formula C27H22ClF3N2 and a molecular weight of 466.93 g/mol. Its IUPAC name is 3-[chloro-(1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1-propylindole.

Molecular Properties

Compound Name3-[chloro-(1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1-propylindole
PubChem CID155772223
Molecular FormulaC27H22ClF3N2
Molecular Weight466.93 g/mol
Exact Mass466.14
IUPAC Name3-[chloro-(1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1-propylindole
SMILESCCCn1cc(C(Cl)(c2ccc(C(F)(F)F)cc2)c2c[nH]c3ccccc23)c2ccccc21
InChIInChI=1S/C27H22ClF3N2/c1-2-15-33-17-23(21-8-4-6-10-25(21)33)26(28,18-11-13-19(14-12-18)27(29,30)31)22-16-32-24-9-5-3-7-20(22)24/h3-14,16-17,32H,2,15H2,1H3
InChIKeyPUQLRBZMANNPAJ-UHFFFAOYSA-N
XLogP8.08
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.93
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]indole
CID 139526216
3-tert-butyl-1-propylindole
CID 137421343
3-(1,1-difluoropropyl)-1H-indole
CID 116841267
2-phenyl-2,2-bis(1-propylindol-3-yl)acetonitrile
CID 177417798
3-[chloro-(7-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-7-fluoro-1H-indole
CID 155772337
3-[1,1-bis(1H-indol-3-yl)butyl]-1H-indole
CID 20847832
1-butyl-N-(1-butylindol-3-yl)-N-(1H-indol-3-yl)indol-3-amine
CID 101242966
3-[(2S)-1,1,1-trifluoro-3-nitro-2-[4-(trifluoromethyl)phenyl]propan-2-yl]-1H-indole
CID 146169161
2-fluoro-2-(1H-indol-3-yl)propan-1-amine
CID 83853895
2,2-difluoro-2-(1H-indol-3-yl)ethanol
CID 116841147
tris(1-ethylindol-3-yl)methanol
CID 142757847
3-[1-(3-aminopropyl)-5-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410266

Frequently Asked Questions

What is the IUPAC name of 3-[chloro-(1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1-propylindole?
The IUPAC name of 3-[chloro-(1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1-propylindole (CID 155772223) is 3-[chloro-(1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1-propylindole.
What is the SMILES notation for 3-[chloro-(1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1-propylindole?
The canonical SMILES for 3-[chloro-(1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1-propylindole is CCCn1cc(C(Cl)(c2ccc(C(F)(F)F)cc2)c2c[nH]c3ccccc23)c2ccccc21.
What is the InChIKey of 3-[chloro-(1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1-propylindole?
The InChIKey is PUQLRBZMANNPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N2/c1-2-15-33-17-23(21-8-4-6-10-25(21)33)26(28,18-11-13-19(14-12-18)27(29,30)31)22-16-32-24-9-5-3-7-20(22)24/h3-14,16-17,32H,2,15H2,1H3.
What are the key properties of 3-[chloro-(1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1-propylindole?
3-[chloro-(1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1-propylindole has a molecular weight of 466.93 g/mol, XLogP of 8.08, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1-propylindole is sourced from PubChem (CID 155772223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).