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

C33H36ClF3N4O — CID 129185721

IUPAC5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indole
SMILESFC(F)(F)Oc1ccc(-c2cn(CC3CCNCC3)c3ccc(CN4CCN(Cc5ccccc5Cl)CC4)cc23)cc1
InChIInChI=1S/C33H36ClF3N4O/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
InChIKeyPOBSCOZVEVKZFQ-UHFFFAOYSA-N
MW597.13 g/mol
LogP7.18
Rot. Bonds8

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

5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indole (PubChem CID 129185721) has the molecular formula C33H36ClF3N4O and a molecular weight of 597.13 g/mol. Its IUPAC name is 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indole.

Molecular Properties

Compound Name5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indole
PubChem CID129185721
Molecular FormulaC33H36ClF3N4O
Molecular Weight597.13 g/mol
Exact Mass596.25
IUPAC Name5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indole
SMILESFC(F)(F)Oc1ccc(-c2cn(CC3CCNCC3)c3ccc(CN4CCN(Cc5ccccc5Cl)CC4)cc23)cc1
InChIInChI=1S/C33H36ClF3N4O/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
InChIKeyPOBSCOZVEVKZFQ-UHFFFAOYSA-N
XLogP7.18
TPSA32.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.13
LogP ≤ 57.18
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?
The IUPAC name of 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indole (CID 129185721) is 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indole.
What is the SMILES notation for 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indole?
The canonical SMILES for 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indole is 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?
The InChIKey is POBSCOZVEVKZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClF3N4O/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.
What are the key properties of 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indole?
5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indole has a molecular weight of 597.13 g/mol, XLogP of 7.18, 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 is sourced from PubChem (CID 129185721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).