5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(3-pyridin-2-ylpropyl)-3-[4-(trifluoromethoxy)phenyl]indole

C35H34ClF3N4O — CID 129193555

IUPAC5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(3-pyridin-2-ylpropyl)-3-[4-(trifluoromethoxy)phenyl]indole
SMILESFC(F)(F)Oc1ccc(-c2cn(CCCc3ccccn3)c3ccc(CN4CCN(Cc5ccccc5Cl)CC4)cc23)cc1
InChIInChI=1S/C35H34ClF3N4O/c36-33-9-2-1-6-28(33)24-42-20-18-41(19-21-42)23-26-10-15-34-31(22-26)32(27-11-13-30(14-12-27)44-35(37,38)39)25-43(34)17-5-8-29-7-3-4-16-40-29/h1-4,6-7,9-16,22,25H,5,8,17-21,23-24H2
InChIKeyWJBZWWQDOPOXHS-UHFFFAOYSA-N
MW619.13 g/mol
LogP8.21
Rot. Bonds10

About 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(3-pyridin-2-ylpropyl)-3-[4-(trifluoromethoxy)phenyl]indole

5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(3-pyridin-2-ylpropyl)-3-[4-(trifluoromethoxy)phenyl]indole (PubChem CID 129193555) has the molecular formula C35H34ClF3N4O and a molecular weight of 619.13 g/mol. Its IUPAC name is 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(3-pyridin-2-ylpropyl)-3-[4-(trifluoromethoxy)phenyl]indole.

Molecular Properties

Compound Name5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(3-pyridin-2-ylpropyl)-3-[4-(trifluoromethoxy)phenyl]indole
PubChem CID129193555
Molecular FormulaC35H34ClF3N4O
Molecular Weight619.13 g/mol
Exact Mass618.24
IUPAC Name5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(3-pyridin-2-ylpropyl)-3-[4-(trifluoromethoxy)phenyl]indole
SMILESFC(F)(F)Oc1ccc(-c2cn(CCCc3ccccn3)c3ccc(CN4CCN(Cc5ccccc5Cl)CC4)cc23)cc1
InChIInChI=1S/C35H34ClF3N4O/c36-33-9-2-1-6-28(33)24-42-20-18-41(19-21-42)23-26-10-15-34-31(22-26)32(27-11-13-30(14-12-27)44-35(37,38)39)25-43(34)17-5-8-29-7-3-4-16-40-29/h1-4,6-7,9-16,22,25H,5,8,17-21,23-24H2
InChIKeyWJBZWWQDOPOXHS-UHFFFAOYSA-N
XLogP8.21
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.13
LogP ≤ 58.21
H-Bond Donors ≤ 50
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-(3-pyridin-2-ylpropyl)-3-[4-(trifluoromethoxy)phenyl]indole?
The IUPAC name of 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(3-pyridin-2-ylpropyl)-3-[4-(trifluoromethoxy)phenyl]indole (CID 129193555) is 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(3-pyridin-2-ylpropyl)-3-[4-(trifluoromethoxy)phenyl]indole.
What is the SMILES notation for 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(3-pyridin-2-ylpropyl)-3-[4-(trifluoromethoxy)phenyl]indole?
The canonical SMILES for 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(3-pyridin-2-ylpropyl)-3-[4-(trifluoromethoxy)phenyl]indole is FC(F)(F)Oc1ccc(-c2cn(CCCc3ccccn3)c3ccc(CN4CCN(Cc5ccccc5Cl)CC4)cc23)cc1.
What is the InChIKey of 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(3-pyridin-2-ylpropyl)-3-[4-(trifluoromethoxy)phenyl]indole?
The InChIKey is WJBZWWQDOPOXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34ClF3N4O/c36-33-9-2-1-6-28(33)24-42-20-18-41(19-21-42)23-26-10-15-34-31(22-26)32(27-11-13-30(14-12-27)44-35(37,38)39)25-43(34)17-5-8-29-7-3-4-16-40-29/h1-4,6-7,9-16,22,25H,5,8,17-21,23-24H2.
What are the key properties of 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(3-pyridin-2-ylpropyl)-3-[4-(trifluoromethoxy)phenyl]indole?
5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(3-pyridin-2-ylpropyl)-3-[4-(trifluoromethoxy)phenyl]indole has a molecular weight of 619.13 g/mol, XLogP of 8.21, 10 rotatable bonds, 0 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-(3-pyridin-2-ylpropyl)-3-[4-(trifluoromethoxy)phenyl]indole is sourced from PubChem (CID 129193555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).