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

C31H34Cl3F3N4O — CID 129185879

IUPAC5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-pyrrolidin-3-yl-3-[4-(trifluoromethoxy)phenyl]indole;dihydrochloride
SMILESCl.Cl.FC(F)(F)Oc1ccc(-c2cn(C3CCNC3)c3ccc(CN4CCN(Cc5ccccc5Cl)CC4)cc23)cc1
InChIInChI=1S/C31H32ClF3N4O.2ClH/c32-29-4-2-1-3-24(29)20-38-15-13-37(14-16-38)19-22-5-10-30-27(17-22)28(21-39(30)25-11-12-36-18-25)23-6-8-26(9-7-23)40-31(33,34)35;;/h1-10,17,21,25,36H,11-16,18-20H2;2*1H
InChIKeySNSPEYQUHUHEAK-UHFFFAOYSA-N
MW641.99 g/mol
LogP7.56
Rot. Bonds7

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

5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-pyrrolidin-3-yl-3-[4-(trifluoromethoxy)phenyl]indole;dihydrochloride (PubChem CID 129185879) has the molecular formula C31H34Cl3F3N4O and a molecular weight of 641.99 g/mol. Its IUPAC name is 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-pyrrolidin-3-yl-3-[4-(trifluoromethoxy)phenyl]indole;dihydrochloride.

Molecular Properties

Compound Name5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-pyrrolidin-3-yl-3-[4-(trifluoromethoxy)phenyl]indole;dihydrochloride
PubChem CID129185879
Molecular FormulaC31H34Cl3F3N4O
Molecular Weight641.99 g/mol
Exact Mass640.18
IUPAC Name5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-pyrrolidin-3-yl-3-[4-(trifluoromethoxy)phenyl]indole;dihydrochloride
SMILESCl.Cl.FC(F)(F)Oc1ccc(-c2cn(C3CCNC3)c3ccc(CN4CCN(Cc5ccccc5Cl)CC4)cc23)cc1
InChIInChI=1S/C31H32ClF3N4O.2ClH/c32-29-4-2-1-3-24(29)20-38-15-13-37(14-16-38)19-22-5-10-30-27(17-22)28(21-39(30)25-11-12-36-18-25)23-6-8-26(9-7-23)40-31(33,34)35;;/h1-10,17,21,25,36H,11-16,18-20H2;2*1H
InChIKeySNSPEYQUHUHEAK-UHFFFAOYSA-N
XLogP7.56
TPSA32.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.99
LogP ≤ 57.56
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-pyrrolidin-3-yl-3-[4-(trifluoromethoxy)phenyl]indole;dihydrochloride?
The IUPAC name of 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-pyrrolidin-3-yl-3-[4-(trifluoromethoxy)phenyl]indole;dihydrochloride (CID 129185879) is 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-pyrrolidin-3-yl-3-[4-(trifluoromethoxy)phenyl]indole;dihydrochloride.
What is the SMILES notation for 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-pyrrolidin-3-yl-3-[4-(trifluoromethoxy)phenyl]indole;dihydrochloride?
The canonical SMILES for 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-pyrrolidin-3-yl-3-[4-(trifluoromethoxy)phenyl]indole;dihydrochloride is Cl.Cl.FC(F)(F)Oc1ccc(-c2cn(C3CCNC3)c3ccc(CN4CCN(Cc5ccccc5Cl)CC4)cc23)cc1.
What is the InChIKey of 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-pyrrolidin-3-yl-3-[4-(trifluoromethoxy)phenyl]indole;dihydrochloride?
The InChIKey is SNSPEYQUHUHEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClF3N4O.2ClH/c32-29-4-2-1-3-24(29)20-38-15-13-37(14-16-38)19-22-5-10-30-27(17-22)28(21-39(30)25-11-12-36-18-25)23-6-8-26(9-7-23)40-31(33,34)35;;/h1-10,17,21,25,36H,11-16,18-20H2;2*1H.
What are the key properties of 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-pyrrolidin-3-yl-3-[4-(trifluoromethoxy)phenyl]indole;dihydrochloride?
5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-pyrrolidin-3-yl-3-[4-(trifluoromethoxy)phenyl]indole;dihydrochloride has a molecular weight of 641.99 g/mol, XLogP of 7.56, 7 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-pyrrolidin-3-yl-3-[4-(trifluoromethoxy)phenyl]indole;dihydrochloride is sourced from PubChem (CID 129185879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).