5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indole;dihydrochloride

C33H38Cl3F3N4O — CID 129185720

IUPAC5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indole;dihydrochloride
SMILESCl.Cl.FC(F)(F)Oc1ccc(-c2cn(CC3CCNCC3)c3ccc(CN4CCN(Cc5ccccc5Cl)CC4)cc23)cc1
InChIInChI=1S/C33H36ClF3N4O.2ClH/c34-31-4-2-1-3-27(31)22-40-17-15-39(16-18-40)20-25-5-10-32-29(19-25)30(23-41(32)21-24-11-13-38-14-12-24)26-6-8-28(9-7-26)42-33(35,36)37;;/h1-10,19,23-24,38H,11-18,20-22H2;2*1H
InChIKeyVKPFESXWXQXIKJ-UHFFFAOYSA-N
MW670.05 g/mol
LogP8.02
Rot. Bonds8

About 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indole;dihydrochloride

5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indole;dihydrochloride (PubChem CID 129185720) has the molecular formula C33H38Cl3F3N4O and a molecular weight of 670.05 g/mol. Its IUPAC name is 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indole;dihydrochloride.

Molecular Properties

Compound Name5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indole;dihydrochloride
PubChem CID129185720
Molecular FormulaC33H38Cl3F3N4O
Molecular Weight670.05 g/mol
Exact Mass668.21
IUPAC Name5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indole;dihydrochloride
SMILESCl.Cl.FC(F)(F)Oc1ccc(-c2cn(CC3CCNCC3)c3ccc(CN4CCN(Cc5ccccc5Cl)CC4)cc23)cc1
InChIInChI=1S/C33H36ClF3N4O.2ClH/c34-31-4-2-1-3-27(31)22-40-17-15-39(16-18-40)20-25-5-10-32-29(19-25)30(23-41(32)21-24-11-13-38-14-12-24)26-6-8-28(9-7-26)42-33(35,36)37;;/h1-10,19,23-24,38H,11-18,20-22H2;2*1H
InChIKeyVKPFESXWXQXIKJ-UHFFFAOYSA-N
XLogP8.02
TPSA32.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.05
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indole;dihydrochloride?
The IUPAC name of 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indole;dihydrochloride (CID 129185720) is 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indole;dihydrochloride.
What is the SMILES notation for 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indole;dihydrochloride?
The canonical SMILES for 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indole;dihydrochloride is Cl.Cl.FC(F)(F)Oc1ccc(-c2cn(CC3CCNCC3)c3ccc(CN4CCN(Cc5ccccc5Cl)CC4)cc23)cc1.
What is the InChIKey of 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indole;dihydrochloride?
The InChIKey is VKPFESXWXQXIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClF3N4O.2ClH/c34-31-4-2-1-3-27(31)22-40-17-15-39(16-18-40)20-25-5-10-32-29(19-25)30(23-41(32)21-24-11-13-38-14-12-24)26-6-8-28(9-7-26)42-33(35,36)37;;/h1-10,19,23-24,38H,11-18,20-22H2;2*1H.
What are the key properties of 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indole;dihydrochloride?
5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indole;dihydrochloride has a molecular weight of 670.05 g/mol, XLogP of 8.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indole;dihydrochloride is sourced from PubChem (CID 129185720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).