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

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

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Related Compounds

{[2-chloro-3-(trifluoromethyl)phenyl]methyl}(2,2-diphenylethyl)[3-(1H-indol-5-yloxy)propyl]amine
CID 25190756
6-chloro-3-[[4,4-difluoro-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methyl]-1H-indole
CID 134141081
6-chloro-3-[[4,4-difluoro-3-[2-(2-methoxyphenyl)ethyl]piperidin-1-yl]methyl]-1H-indole
CID 134143623
Pan-RAS-IN-1
CID 102004330
3-(1,2,3,6-tetrahydropyridin-4-yl)-5-[4-(trifluoromethoxy)phenyl]-1H-indole
CID 49830978
US10660877, Example 757
CID 134330316
5-fluoro-3-[2-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]ethyl]-1H-indole
CID 145981563
(3R)-N-benzyl-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanamide
CID 98443688
1-(4-Fluorophenyl)-3-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-5-pyridin-3-ylindole
CID 10128353
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(methylamino)ethyl]indol-4-yl]oxypropan-1-amine
CID 11157858
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1H-indol-5-yloxy)-2-methylpropan-1-amine
CID 11296132
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(ethylamino)ethyl]indol-4-yl]oxypropan-1-amine
CID 11319641

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).