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

C30H32ClF3N4O — CID 129185779

IUPAC3-[5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
SMILESNCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4cccc(Cl)c4)CC3)ccc21
InChIInChI=1S/C30H32ClF3N4O/c31-25-4-1-3-22(17-25)19-36-13-15-37(16-14-36)20-23-5-10-29-27(18-23)28(21-38(29)12-2-11-35)24-6-8-26(9-7-24)39-30(32,33)34/h1,3-10,17-18,21H,2,11-16,19-20,35H2
InChIKeyCFLDMQCYMJFACY-UHFFFAOYSA-N
MW557.06 g/mol
LogP6.53
Rot. Bonds9

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

3-[5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine (PubChem CID 129185779) has the molecular formula C30H32ClF3N4O and a molecular weight of 557.06 g/mol. Its IUPAC name is 3-[5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
PubChem CID129185779
Molecular FormulaC30H32ClF3N4O
Molecular Weight557.06 g/mol
Exact Mass556.22
IUPAC Name3-[5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
SMILESNCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4cccc(Cl)c4)CC3)ccc21
InChIInChI=1S/C30H32ClF3N4O/c31-25-4-1-3-22(17-25)19-36-13-15-37(16-14-36)20-23-5-10-29-27(18-23)28(21-38(29)12-2-11-35)24-6-8-26(9-7-24)39-30(32,33)34/h1,3-10,17-18,21H,2,11-16,19-20,35H2
InChIKeyCFLDMQCYMJFACY-UHFFFAOYSA-N
XLogP6.53
TPSA46.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.06
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-(piperidin-1-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
CID 129193607
3-[5-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
CID 129185835
3-[5-[[8-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
CID 129193608
1-butyl-5-[[4-[(2-chloro-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
CID 129193489
1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;3-methylbutan-1-amine;propan-1-amine
CID 145323415
3-[3-[4-(trifluoromethoxy)phenyl]-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine
CID 129185925
5-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-methylpentan-2-amine
CID 129185898
1-butyl-5-[[4-(4-chlorophenoxy)piperidin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
CID 129193439
3-[5-[[2-[(2-chlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;hydrochloride
CID 129186101
3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine
CID 129185930
3-[5-[[4-[[4-[2-[2-[4-[[1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-4-yl]methyl]piperazin-1-yl]ethoxy]-5-chlorophenyl]-2-chlorophenyl]methyl]piperazin-1-yl]methyl]-3-(2-methoxypyrimidin-5-yl)indol-1-yl]propan-1-amine
CID 129201480
5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(3-pyridin-2-ylpropyl)-3-[4-(trifluoromethoxy)phenyl]indole
CID 129193555

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?
The IUPAC name of 3-[5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine (CID 129185779) is 3-[5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine.
What is the SMILES notation for 3-[5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?
The canonical SMILES for 3-[5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine is NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4cccc(Cl)c4)CC3)ccc21.
What is the InChIKey of 3-[5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?
The InChIKey is CFLDMQCYMJFACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClF3N4O/c31-25-4-1-3-22(17-25)19-36-13-15-37(16-14-36)20-23-5-10-29-27(18-23)28(21-38(29)12-2-11-35)24-6-8-26(9-7-24)39-30(32,33)34/h1,3-10,17-18,21H,2,11-16,19-20,35H2.
What are the key properties of 3-[5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?
3-[5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine has a molecular weight of 557.06 g/mol, XLogP of 6.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine is sourced from PubChem (CID 129185779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).