3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine

C32H35F6N5O2 — CID 129186121

IUPAC3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine
SMILESNCCCn1cc(-c2ccc(OC(F)(F)F)cc2CN)c2cc(CN3CCN(Cc4cccc(OC(F)(F)F)c4)CC3)ccc21
InChIInChI=1S/C32H35F6N5O2/c33-31(34,35)44-25-4-1-3-22(15-25)19-41-11-13-42(14-12-41)20-23-5-8-30-28(16-23)29(21-43(30)10-2-9-39)27-7-6-26(17-24(27)18-40)45-32(36,37)38/h1,3-8,15-17,21H,2,9-14,18-20,39-40H2
InChIKeyMKEJSUTWBQHHAT-UHFFFAOYSA-N
MW635.65 g/mol
LogP6.23
Rot. Bonds11

About 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine

3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine (PubChem CID 129186121) has the molecular formula C32H35F6N5O2 and a molecular weight of 635.65 g/mol. Its IUPAC name is 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine
PubChem CID129186121
Molecular FormulaC32H35F6N5O2
Molecular Weight635.65 g/mol
Exact Mass635.27
IUPAC Name3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine
SMILESNCCCn1cc(-c2ccc(OC(F)(F)F)cc2CN)c2cc(CN3CCN(Cc4cccc(OC(F)(F)F)c4)CC3)ccc21
InChIInChI=1S/C32H35F6N5O2/c33-31(34,35)44-25-4-1-3-22(15-25)19-41-11-13-42(14-12-41)20-23-5-8-30-28(16-23)29(21-43(30)10-2-9-39)27-7-6-26(17-24(27)18-40)45-32(36,37)38/h1,3-8,15-17,21H,2,9-14,18-20,39-40H2
InChIKeyMKEJSUTWBQHHAT-UHFFFAOYSA-N
XLogP6.23
TPSA81.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.65
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine 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-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine?
The IUPAC name of 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine (CID 129186121) is 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine.
What is the SMILES notation for 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine?
The canonical SMILES for 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine is NCCCn1cc(-c2ccc(OC(F)(F)F)cc2CN)c2cc(CN3CCN(Cc4cccc(OC(F)(F)F)c4)CC3)ccc21.
What is the InChIKey of 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine?
The InChIKey is MKEJSUTWBQHHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F6N5O2/c33-31(34,35)44-25-4-1-3-22(15-25)19-41-11-13-42(14-12-41)20-23-5-8-30-28(16-23)29(21-43(30)10-2-9-39)27-7-6-26(17-24(27)18-40)45-32(36,37)38/h1,3-8,15-17,21H,2,9-14,18-20,39-40H2.
What are the key properties of 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine?
3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine has a molecular weight of 635.65 g/mol, XLogP of 6.23, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine is sourced from PubChem (CID 129186121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).