5-methoxy-3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole

C21H22F3N3O2 — CID 171273749

IUPAC5-methoxy-3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole
SMILESCOc1ccc2[nH]cc([C@H](c3ccc(OC(F)(F)F)cc3)N3CCNCC3)c2c1
InChIInChI=1S/C21H22F3N3O2/c1-28-16-6-7-19-17(12-16)18(13-26-19)20(27-10-8-25-9-11-27)14-2-4-15(5-3-14)29-21(22,23)24/h2-7,12-13,20,25-26H,8-11H2,1H3/t20-/m0/s1
InChIKeyLQPCIJURARSYRU-FQEVSTJZSA-N
MW405.42 g/mol
LogP4.07
Rot. Bonds5

About 5-methoxy-3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole

5-methoxy-3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole (PubChem CID 171273749) has the molecular formula C21H22F3N3O2 and a molecular weight of 405.42 g/mol. Its IUPAC name is 5-methoxy-3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole.

Molecular Properties

Compound Name5-methoxy-3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole
PubChem CID171273749
Molecular FormulaC21H22F3N3O2
Molecular Weight405.42 g/mol
Exact Mass405.17
IUPAC Name5-methoxy-3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole
SMILESCOc1ccc2[nH]cc([C@H](c3ccc(OC(F)(F)F)cc3)N3CCNCC3)c2c1
InChIInChI=1S/C21H22F3N3O2/c1-28-16-6-7-19-17(12-16)18(13-26-19)20(27-10-8-25-9-11-27)14-2-4-15(5-3-14)29-21(22,23)24/h2-7,12-13,20,25-26H,8-11H2,1H3/t20-/m0/s1
InChIKeyLQPCIJURARSYRU-FQEVSTJZSA-N
XLogP4.07
TPSA49.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-3-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole
CID 171290955
3-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole;dihydrochloride
CID 171285015
1-[(R)-(2-fluoro-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171286633
1-[(R)-(2,4-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171287396
(S)-(5-methoxy-1H-indol-3-yl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171239459
1-[(R)-(3,5-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171286308
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
5-methoxy-3-[(1R)-1-piperazin-1-ylethyl]-1H-indole;dihydrochloride
CID 171286352
1-[(R)-(2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171286916
1-[(R)-[4-(trifluoromethoxy)phenyl]-(2,4,6-trimethoxyphenyl)methyl]piperazine
CID 171287363
5-methoxy-3-[(1S)-1-piperazin-1-ylprop-2-enyl]-1H-indole;dihydrochloride
CID 171273728
5-methoxy-3-[(1S)-1-piperazin-1-ylpropyl]-1H-indole
CID 171273725

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole?
The IUPAC name of 5-methoxy-3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole (CID 171273749) is 5-methoxy-3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole.
What is the SMILES notation for 5-methoxy-3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole?
The canonical SMILES for 5-methoxy-3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole is COc1ccc2[nH]cc([C@H](c3ccc(OC(F)(F)F)cc3)N3CCNCC3)c2c1.
What is the InChIKey of 5-methoxy-3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole?
The InChIKey is LQPCIJURARSYRU-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H22F3N3O2/c1-28-16-6-7-19-17(12-16)18(13-26-19)20(27-10-8-25-9-11-27)14-2-4-15(5-3-14)29-21(22,23)24/h2-7,12-13,20,25-26H,8-11H2,1H3/t20-/m0/s1.
What are the key properties of 5-methoxy-3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole?
5-methoxy-3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole has a molecular weight of 405.42 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole is sourced from PubChem (CID 171273749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).