1-butyl-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]indole

C28H25F3N2 — CID 139526216

IUPAC1-butyl-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]indole
SMILESCCCCn1cc(C(c2ccc(C(F)(F)F)cc2)c2c[nH]c3ccccc23)c2ccccc21
InChIInChI=1S/C28H25F3N2/c1-2-3-16-33-18-24(22-9-5-7-11-26(22)33)27(19-12-14-20(15-13-19)28(29,30)31)23-17-32-25-10-6-4-8-21(23)25/h4-15,17-18,27,32H,2-3,16H2,1H3
InChIKeySZMNIRSRTFWBCH-UHFFFAOYSA-N
MW446.52 g/mol
LogP8.12
Rot. Bonds6

About 1-butyl-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]indole

1-butyl-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]indole (PubChem CID 139526216) has the molecular formula C28H25F3N2 and a molecular weight of 446.52 g/mol. Its IUPAC name is 1-butyl-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]indole.

Molecular Properties

Compound Name1-butyl-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]indole
PubChem CID139526216
Molecular FormulaC28H25F3N2
Molecular Weight446.52 g/mol
Exact Mass446.20
IUPAC Name1-butyl-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]indole
SMILESCCCCn1cc(C(c2ccc(C(F)(F)F)cc2)c2c[nH]c3ccccc23)c2ccccc21
InChIInChI=1S/C28H25F3N2/c1-2-3-16-33-18-24(22-9-5-7-11-26(22)33)27(19-12-14-20(15-13-19)28(29,30)31)23-17-32-25-10-6-4-8-21(23)25/h4-15,17-18,27,32H,2-3,16H2,1H3
InChIKeySZMNIRSRTFWBCH-UHFFFAOYSA-N
XLogP8.12
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-benzyl-3-[1H-indol-3-yl(phenyl)methyl]indole
CID 132990308
3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]-4-methyl-1H-indole;hydrochloride
CID 175089456
3-[chloro-(1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1-propylindole
CID 155772223
3-[1H-indol-3-yl(pyridin-4-yl)methyl]-1-methylindole
CID 71444035
1-[3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-5-yl]benzotriazole
CID 155772221
1-butyl-N-(1-butylindol-3-yl)-N-(1H-indol-3-yl)indol-3-amine
CID 101242966
4-(1-butylindol-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione
CID 59616555
3-[(5-hydroxy-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-5-ol
CID 139526498
2-(1-butylindol-3-yl)propanedioyl dichloride
CID 156786445
1-ethyl-3-[1-(1H-indol-3-yl)-2-nitroethyl]indole
CID 15496000
dimethyl 2-amino-2-[(S)-1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]propanedioate
CID 122214280
3-[1H-indol-3-yl-(4-penta-1,2-dienylphenyl)methyl]-1H-indole
CID 101107224

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]indole?
The IUPAC name of 1-butyl-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]indole (CID 139526216) is 1-butyl-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]indole.
What is the SMILES notation for 1-butyl-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]indole?
The canonical SMILES for 1-butyl-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]indole is CCCCn1cc(C(c2ccc(C(F)(F)F)cc2)c2c[nH]c3ccccc23)c2ccccc21.
What is the InChIKey of 1-butyl-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]indole?
The InChIKey is SZMNIRSRTFWBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2/c1-2-3-16-33-18-24(22-9-5-7-11-26(22)33)27(19-12-14-20(15-13-19)28(29,30)31)23-17-32-25-10-6-4-8-21(23)25/h4-15,17-18,27,32H,2-3,16H2,1H3.
What are the key properties of 1-butyl-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]indole?
1-butyl-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]indole has a molecular weight of 446.52 g/mol, XLogP of 8.12, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]indole is sourced from PubChem (CID 139526216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).