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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).