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

C35H34ClF3N4O — CID 129185916

IUPAC2-[3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]phenyl]ethanamine
SMILESNCCc1cccc(-n2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5ccccc5Cl)CC4)ccc32)c1
InChIInChI=1S/C35H34ClF3N4O/c36-33-7-2-1-5-28(33)23-42-18-16-41(17-19-42)22-26-8-13-34-31(21-26)32(27-9-11-30(12-10-27)44-35(37,38)39)24-43(34)29-6-3-4-25(20-29)14-15-40/h1-13,20-21,24H,14-19,22-23,40H2
InChIKeyOQPQTMRKXQLOMK-UHFFFAOYSA-N
MW619.13 g/mol
LogP7.67
Rot. Bonds9

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

2-[3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]phenyl]ethanamine (PubChem CID 129185916) has the molecular formula C35H34ClF3N4O and a molecular weight of 619.13 g/mol. Its IUPAC name is 2-[3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]phenyl]ethanamine.

Molecular Properties

Compound Name2-[3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]phenyl]ethanamine
PubChem CID129185916
Molecular FormulaC35H34ClF3N4O
Molecular Weight619.13 g/mol
Exact Mass618.24
IUPAC Name2-[3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]phenyl]ethanamine
SMILESNCCc1cccc(-n2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5ccccc5Cl)CC4)ccc32)c1
InChIInChI=1S/C35H34ClF3N4O/c36-33-7-2-1-5-28(33)23-42-18-16-41(17-19-42)22-26-8-13-34-31(21-26)32(27-9-11-30(12-10-27)44-35(37,38)39)24-43(34)29-6-3-4-25(20-29)14-15-40/h1-13,20-21,24H,14-19,22-23,40H2
InChIKeyOQPQTMRKXQLOMK-UHFFFAOYSA-N
XLogP7.67
TPSA46.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.13
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]phenyl]ethanamine?
The IUPAC name of 2-[3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]phenyl]ethanamine (CID 129185916) is 2-[3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]phenyl]ethanamine.
What is the SMILES notation for 2-[3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]phenyl]ethanamine?
The canonical SMILES for 2-[3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]phenyl]ethanamine is NCCc1cccc(-n2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5ccccc5Cl)CC4)ccc32)c1.
What is the InChIKey of 2-[3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]phenyl]ethanamine?
The InChIKey is OQPQTMRKXQLOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34ClF3N4O/c36-33-7-2-1-5-28(33)23-42-18-16-41(17-19-42)22-26-8-13-34-31(21-26)32(27-9-11-30(12-10-27)44-35(37,38)39)24-43(34)29-6-3-4-25(20-29)14-15-40/h1-13,20-21,24H,14-19,22-23,40H2.
What are the key properties of 2-[3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]phenyl]ethanamine?
2-[3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]phenyl]ethanamine has a molecular weight of 619.13 g/mol, XLogP of 7.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]phenyl]ethanamine is sourced from PubChem (CID 129185916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).