3-[2-[4,4-bis(1H-indol-4-yl)-1-[2-[6-(trifluoromethyl)-1H-indol-3-yl]ethyl]piperazin-4-ium-2-yl]ethyl]-6-(trifluoromethyl)-1H-indole

C42H37F6N6+ — CID 54030900

IUPAC3-[2-[4,4-bis(1H-indol-4-yl)-1-[2-[6-(trifluoromethyl)-1H-indol-3-yl]ethyl]piperazin-4-ium-2-yl]ethyl]-6-(trifluoromethyl)-1H-indole
SMILESFC(F)(F)c1ccc2c(CCC3C[N+](c4cccc5[nH]ccc45)(c4cccc5[nH]ccc45)CCN3CCc3c[nH]c4cc(C(F)(F)F)ccc34)c[nH]c2c1
InChIInChI=1S/C42H37F6N6/c43-41(44,45)28-8-11-31-26(23-51-37(31)21-28)7-10-30-25-54(39-5-1-3-35-33(39)13-16-49-35,40-6-2-4-36-34(40)14-17-50-36)20-19-53(30)18-15-27-24-52-38-22-29(42(46,47)48)9-12-32(27)38/h1-6,8-9,11-14,16-17,21-24,30,49-52H,7,10,15,18-20,25H2/q+1
InChIKeyNESPQEMLURLKOH-UHFFFAOYSA-N
MW739.79 g/mol
LogP10.85
Rot. Bonds8

About 3-[2-[4,4-bis(1H-indol-4-yl)-1-[2-[6-(trifluoromethyl)-1H-indol-3-yl]ethyl]piperazin-4-ium-2-yl]ethyl]-6-(trifluoromethyl)-1H-indole

3-[2-[4,4-bis(1H-indol-4-yl)-1-[2-[6-(trifluoromethyl)-1H-indol-3-yl]ethyl]piperazin-4-ium-2-yl]ethyl]-6-(trifluoromethyl)-1H-indole (PubChem CID 54030900) has the molecular formula C42H37F6N6+ and a molecular weight of 739.79 g/mol. Its IUPAC name is 3-[2-[4,4-bis(1H-indol-4-yl)-1-[2-[6-(trifluoromethyl)-1H-indol-3-yl]ethyl]piperazin-4-ium-2-yl]ethyl]-6-(trifluoromethyl)-1H-indole.

Molecular Properties

Compound Name3-[2-[4,4-bis(1H-indol-4-yl)-1-[2-[6-(trifluoromethyl)-1H-indol-3-yl]ethyl]piperazin-4-ium-2-yl]ethyl]-6-(trifluoromethyl)-1H-indole
PubChem CID54030900
Molecular FormulaC42H37F6N6+
Molecular Weight739.79 g/mol
Exact Mass739.30
IUPAC Name3-[2-[4,4-bis(1H-indol-4-yl)-1-[2-[6-(trifluoromethyl)-1H-indol-3-yl]ethyl]piperazin-4-ium-2-yl]ethyl]-6-(trifluoromethyl)-1H-indole
SMILESFC(F)(F)c1ccc2c(CCC3C[N+](c4cccc5[nH]ccc45)(c4cccc5[nH]ccc45)CCN3CCc3c[nH]c4cc(C(F)(F)F)ccc34)c[nH]c2c1
InChIInChI=1S/C42H37F6N6/c43-41(44,45)28-8-11-31-26(23-51-37(31)21-28)7-10-30-25-54(39-5-1-3-35-33(39)13-16-49-35,40-6-2-4-36-34(40)14-17-50-36)20-19-53(30)18-15-27-24-52-38-22-29(42(46,47)48)9-12-32(27)38/h1-6,8-9,11-14,16-17,21-24,30,49-52H,7,10,15,18-20,25H2/q+1
InChIKeyNESPQEMLURLKOH-UHFFFAOYSA-N
XLogP10.85
TPSA66.40 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.79
LogP ≤ 510.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[2-[4,4-bis(1H-indol-4-yl)-1-[2-[6-(trifluoromethyl)-1H-indol-3-yl]ethyl]piperazin-4-ium-2-yl]ethyl]-6-(trifluoromethyl)-1H-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 3-[2-[4,4-bis(1H-indol-4-yl)-1-[2-[6-(trifluoromethyl)-1H-indol-3-yl]ethyl]piperazin-4-ium-2-yl]ethyl]-6-(trifluoromethyl)-1H-indole?
The IUPAC name of 3-[2-[4,4-bis(1H-indol-4-yl)-1-[2-[6-(trifluoromethyl)-1H-indol-3-yl]ethyl]piperazin-4-ium-2-yl]ethyl]-6-(trifluoromethyl)-1H-indole (CID 54030900) is 3-[2-[4,4-bis(1H-indol-4-yl)-1-[2-[6-(trifluoromethyl)-1H-indol-3-yl]ethyl]piperazin-4-ium-2-yl]ethyl]-6-(trifluoromethyl)-1H-indole.
What is the SMILES notation for 3-[2-[4,4-bis(1H-indol-4-yl)-1-[2-[6-(trifluoromethyl)-1H-indol-3-yl]ethyl]piperazin-4-ium-2-yl]ethyl]-6-(trifluoromethyl)-1H-indole?
The canonical SMILES for 3-[2-[4,4-bis(1H-indol-4-yl)-1-[2-[6-(trifluoromethyl)-1H-indol-3-yl]ethyl]piperazin-4-ium-2-yl]ethyl]-6-(trifluoromethyl)-1H-indole is FC(F)(F)c1ccc2c(CCC3C[N+](c4cccc5[nH]ccc45)(c4cccc5[nH]ccc45)CCN3CCc3c[nH]c4cc(C(F)(F)F)ccc34)c[nH]c2c1.
What is the InChIKey of 3-[2-[4,4-bis(1H-indol-4-yl)-1-[2-[6-(trifluoromethyl)-1H-indol-3-yl]ethyl]piperazin-4-ium-2-yl]ethyl]-6-(trifluoromethyl)-1H-indole?
The InChIKey is NESPQEMLURLKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37F6N6/c43-41(44,45)28-8-11-31-26(23-51-37(31)21-28)7-10-30-25-54(39-5-1-3-35-33(39)13-16-49-35,40-6-2-4-36-34(40)14-17-50-36)20-19-53(30)18-15-27-24-52-38-22-29(42(46,47)48)9-12-32(27)38/h1-6,8-9,11-14,16-17,21-24,30,49-52H,7,10,15,18-20,25H2/q+1.
What are the key properties of 3-[2-[4,4-bis(1H-indol-4-yl)-1-[2-[6-(trifluoromethyl)-1H-indol-3-yl]ethyl]piperazin-4-ium-2-yl]ethyl]-6-(trifluoromethyl)-1H-indole?
3-[2-[4,4-bis(1H-indol-4-yl)-1-[2-[6-(trifluoromethyl)-1H-indol-3-yl]ethyl]piperazin-4-ium-2-yl]ethyl]-6-(trifluoromethyl)-1H-indole has a molecular weight of 739.79 g/mol, XLogP of 10.85, 8 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4,4-bis(1H-indol-4-yl)-1-[2-[6-(trifluoromethyl)-1H-indol-3-yl]ethyl]piperazin-4-ium-2-yl]ethyl]-6-(trifluoromethyl)-1H-indole is sourced from PubChem (CID 54030900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).