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

C34H42F3N5O2 — CID 129185999

IUPAC3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[2-(3-methoxyphenyl)propan-2-yl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine
SMILESCOc1cccc(C(C)(C)N2CCN(Cc3ccc4c(c3)c(-c3ccc(OC(F)(F)F)cc3CN)cn4CCCN)CC2)c1
InChIInChI=1S/C34H42F3N5O2/c1-33(2,26-6-4-7-27(20-26)43-3)42-16-14-40(15-17-42)22-24-8-11-32-30(18-24)31(23-41(32)13-5-12-38)29-10-9-28(19-25(29)21-39)44-34(35,36)37/h4,6-11,18-20,23H,5,12-17,21-22,38-39H2,1-3H3
InChIKeyXEVVOSZQKLYOTI-UHFFFAOYSA-N
MW609.74 g/mol
LogP6.08
Rot. Bonds11

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

3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[2-(3-methoxyphenyl)propan-2-yl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine (PubChem CID 129185999) has the molecular formula C34H42F3N5O2 and a molecular weight of 609.74 g/mol. Its IUPAC name is 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[2-(3-methoxyphenyl)propan-2-yl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[2-(3-methoxyphenyl)propan-2-yl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine
PubChem CID129185999
Molecular FormulaC34H42F3N5O2
Molecular Weight609.74 g/mol
Exact Mass609.33
IUPAC Name3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[2-(3-methoxyphenyl)propan-2-yl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine
SMILESCOc1cccc(C(C)(C)N2CCN(Cc3ccc4c(c3)c(-c3ccc(OC(F)(F)F)cc3CN)cn4CCCN)CC2)c1
InChIInChI=1S/C34H42F3N5O2/c1-33(2,26-6-4-7-27(20-26)43-3)42-16-14-40(15-17-42)22-24-8-11-32-30(18-24)31(23-41(32)13-5-12-38)29-10-9-28(19-25(29)21-39)44-34(35,36)37/h4,6-11,18-20,23H,5,12-17,21-22,38-39H2,1-3H3
InChIKeyXEVVOSZQKLYOTI-UHFFFAOYSA-N
XLogP6.08
TPSA81.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.74
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[2-(3-methoxyphenyl)propan-2-yl]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-[2-(3-methoxyphenyl)propan-2-yl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine?
The IUPAC name of 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[2-(3-methoxyphenyl)propan-2-yl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine (CID 129185999) is 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[2-(3-methoxyphenyl)propan-2-yl]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-[2-(3-methoxyphenyl)propan-2-yl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine?
The canonical SMILES for 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[2-(3-methoxyphenyl)propan-2-yl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine is COc1cccc(C(C)(C)N2CCN(Cc3ccc4c(c3)c(-c3ccc(OC(F)(F)F)cc3CN)cn4CCCN)CC2)c1.
What is the InChIKey of 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[2-(3-methoxyphenyl)propan-2-yl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine?
The InChIKey is XEVVOSZQKLYOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F3N5O2/c1-33(2,26-6-4-7-27(20-26)43-3)42-16-14-40(15-17-42)22-24-8-11-32-30(18-24)31(23-41(32)13-5-12-38)29-10-9-28(19-25(29)21-39)44-34(35,36)37/h4,6-11,18-20,23H,5,12-17,21-22,38-39H2,1-3H3.
What are the key properties of 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[2-(3-methoxyphenyl)propan-2-yl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine?
3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[2-(3-methoxyphenyl)propan-2-yl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine has a molecular weight of 609.74 g/mol, XLogP of 6.08, 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-[2-(3-methoxyphenyl)propan-2-yl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine is sourced from PubChem (CID 129185999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).