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

C32H39Cl3F3N5O2 — CID 129185735

IUPAC3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine;dihydrochloride
SMILESCOc1ccc(Cl)c(CN2CCN(Cc3ccc4c(c3)c(-c3ccc(OC(F)(F)F)cc3CN)cn4CCCN)CC2)c1.Cl.Cl
InChIInChI=1S/C32H37ClF3N5O2.2ClH/c1-42-25-5-7-30(33)24(17-25)20-40-13-11-39(12-14-40)19-22-3-8-31-28(15-22)29(21-41(31)10-2-9-37)27-6-4-26(16-23(27)18-38)43-32(34,35)36;;/h3-8,15-17,21H,2,9-14,18-20,37-38H2,1H3;2*1H
InChIKeyHVLGIEDSTNUZRM-UHFFFAOYSA-N
MW689.05 g/mol
LogP6.84
Rot. Bonds11

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

3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine;dihydrochloride (PubChem CID 129185735) has the molecular formula C32H39Cl3F3N5O2 and a molecular weight of 689.05 g/mol. Its IUPAC name is 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine;dihydrochloride.

Molecular Properties

Compound Name3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine;dihydrochloride
PubChem CID129185735
Molecular FormulaC32H39Cl3F3N5O2
Molecular Weight689.05 g/mol
Exact Mass687.21
IUPAC Name3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine;dihydrochloride
SMILESCOc1ccc(Cl)c(CN2CCN(Cc3ccc4c(c3)c(-c3ccc(OC(F)(F)F)cc3CN)cn4CCCN)CC2)c1.Cl.Cl
InChIInChI=1S/C32H37ClF3N5O2.2ClH/c1-42-25-5-7-30(33)24(17-25)20-40-13-11-39(12-14-40)19-22-3-8-31-28(15-22)29(21-41(31)10-2-9-37)27-6-4-26(16-23(27)18-38)43-32(34,35)36;;/h3-8,15-17,21H,2,9-14,18-20,37-38H2,1H3;2*1H
InChIKeyHVLGIEDSTNUZRM-UHFFFAOYSA-N
XLogP6.84
TPSA81.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.05
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine;dihydrochloride?
The IUPAC name of 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine;dihydrochloride (CID 129185735) is 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine;dihydrochloride.
What is the SMILES notation for 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine;dihydrochloride?
The canonical SMILES for 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine;dihydrochloride is COc1ccc(Cl)c(CN2CCN(Cc3ccc4c(c3)c(-c3ccc(OC(F)(F)F)cc3CN)cn4CCCN)CC2)c1.Cl.Cl.
What is the InChIKey of 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine;dihydrochloride?
The InChIKey is HVLGIEDSTNUZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClF3N5O2.2ClH/c1-42-25-5-7-30(33)24(17-25)20-40-13-11-39(12-14-40)19-22-3-8-31-28(15-22)29(21-41(31)10-2-9-37)27-6-4-26(16-23(27)18-38)43-32(34,35)36;;/h3-8,15-17,21H,2,9-14,18-20,37-38H2,1H3;2*1H.
What are the key properties of 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine;dihydrochloride?
3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine;dihydrochloride has a molecular weight of 689.05 g/mol, XLogP of 6.84, 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-chloro-5-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine;dihydrochloride is sourced from PubChem (CID 129185735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).