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

C31H32ClF3N4O — CID 129185880

IUPAC5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-pyrrolidin-3-yl-3-[4-(trifluoromethoxy)phenyl]indole
SMILESFC(F)(F)Oc1ccc(-c2cn(C3CCNC3)c3ccc(CN4CCN(Cc5ccccc5Cl)CC4)cc23)cc1
InChIInChI=1S/C31H32ClF3N4O/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
InChIKeyPZMRAXCZKUVDHM-UHFFFAOYSA-N
MW569.07 g/mol
LogP6.71
Rot. Bonds7

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

5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-pyrrolidin-3-yl-3-[4-(trifluoromethoxy)phenyl]indole (PubChem CID 129185880) has the molecular formula C31H32ClF3N4O and a molecular weight of 569.07 g/mol. Its IUPAC name is 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-pyrrolidin-3-yl-3-[4-(trifluoromethoxy)phenyl]indole.

Molecular Properties

Compound Name5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-pyrrolidin-3-yl-3-[4-(trifluoromethoxy)phenyl]indole
PubChem CID129185880
Molecular FormulaC31H32ClF3N4O
Molecular Weight569.07 g/mol
Exact Mass568.22
IUPAC Name5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-pyrrolidin-3-yl-3-[4-(trifluoromethoxy)phenyl]indole
SMILESFC(F)(F)Oc1ccc(-c2cn(C3CCNC3)c3ccc(CN4CCN(Cc5ccccc5Cl)CC4)cc23)cc1
InChIInChI=1S/C31H32ClF3N4O/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
InChIKeyPZMRAXCZKUVDHM-UHFFFAOYSA-N
XLogP6.71
TPSA32.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.07
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
5-fluoro-3-[2-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]ethyl]-1H-indole
CID 145981563
1-[[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-1-(3-aminopropyl)indol-5-yl]methyl]-N-(2-chlorophenyl)piperidin-4-amine;dihydrochloride
CID 129185846
1-[[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-1-(3-aminopropyl)indol-5-yl]methyl]-N-(2-chlorophenyl)piperidin-4-amine
CID 129185847
4-amino-N-[3-[5-[(4-phenylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
CID 129185848
3-[3-[2-(Aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[(4-methylpiperidin-1-yl)methyl]indol-1-yl]propan-1-amine
CID 129185871
4-amino-N-[3-[5-(methylaminomethyl)-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
CID 129186169
1-Butyl-5-[[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
CID 129193529
1-Butyl-4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
CID 129193553

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?
The IUPAC name of 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-pyrrolidin-3-yl-3-[4-(trifluoromethoxy)phenyl]indole (CID 129185880) is 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-pyrrolidin-3-yl-3-[4-(trifluoromethoxy)phenyl]indole.
What is the SMILES notation for 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-pyrrolidin-3-yl-3-[4-(trifluoromethoxy)phenyl]indole?
The canonical SMILES for 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-pyrrolidin-3-yl-3-[4-(trifluoromethoxy)phenyl]indole is 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?
The InChIKey is PZMRAXCZKUVDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClF3N4O/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.
What are the key properties of 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-pyrrolidin-3-yl-3-[4-(trifluoromethoxy)phenyl]indole?
5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-pyrrolidin-3-yl-3-[4-(trifluoromethoxy)phenyl]indole has a molecular weight of 569.07 g/mol, XLogP of 6.71, 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 is sourced from PubChem (CID 129185880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).