3-[5-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine

C29H30ClF3N4O3S — CID 129185835

IUPAC3-[5-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
SMILESNCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(S(=O)(=O)c4ccccc4Cl)CC3)ccc21
InChIInChI=1S/C29H30ClF3N4O3S/c30-26-4-1-2-5-28(26)41(38,39)37-16-14-35(15-17-37)19-21-6-11-27-24(18-21)25(20-36(27)13-3-12-34)22-7-9-23(10-8-22)40-29(31,32)33/h1-2,4-11,18,20H,3,12-17,19,34H2
InChIKeyYMJOQQCTIQEXKS-UHFFFAOYSA-N
MW607.10 g/mol
LogP5.72
Rot. Bonds9

About 3-[5-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine

3-[5-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine (PubChem CID 129185835) has the molecular formula C29H30ClF3N4O3S and a molecular weight of 607.10 g/mol. Its IUPAC name is 3-[5-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
PubChem CID129185835
Molecular FormulaC29H30ClF3N4O3S
Molecular Weight607.10 g/mol
Exact Mass606.17
IUPAC Name3-[5-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
SMILESNCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(S(=O)(=O)c4ccccc4Cl)CC3)ccc21
InChIInChI=1S/C29H30ClF3N4O3S/c30-26-4-1-2-5-28(26)41(38,39)37-16-14-35(15-17-37)19-21-6-11-27-24(18-21)25(20-36(27)13-3-12-34)22-7-9-23(10-8-22)40-29(31,32)33/h1-2,4-11,18,20H,3,12-17,19,34H2
InChIKeyYMJOQQCTIQEXKS-UHFFFAOYSA-N
XLogP5.72
TPSA80.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.10
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
CID 129185779
3-[5-(piperidin-1-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
CID 129193607
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-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;3-methylbutan-1-amine;propan-1-amine
CID 145323415
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
5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(3-pyridin-2-ylpropyl)-3-[4-(trifluoromethoxy)phenyl]indole
CID 129193555
1-butyl-5-[[4-[(2-chloro-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
CID 129193489
3-[5-[[4-(2-chlorophenoxy)piperidin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-methylpropan-1-amine
CID 145323450
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
3-[3-[4-(trifluoromethoxy)phenyl]-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine
CID 129185925
N-[4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]-N-pyridin-2-ylpyridin-2-amine
CID 129185849
[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(4,4-dimethylpentyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine
CID 129193571

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?
The IUPAC name of 3-[5-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine (CID 129185835) is 3-[5-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine.
What is the SMILES notation for 3-[5-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?
The canonical SMILES for 3-[5-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine is NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(S(=O)(=O)c4ccccc4Cl)CC3)ccc21.
What is the InChIKey of 3-[5-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?
The InChIKey is YMJOQQCTIQEXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF3N4O3S/c30-26-4-1-2-5-28(26)41(38,39)37-16-14-35(15-17-37)19-21-6-11-27-24(18-21)25(20-36(27)13-3-12-34)22-7-9-23(10-8-22)40-29(31,32)33/h1-2,4-11,18,20H,3,12-17,19,34H2.
What are the key properties of 3-[5-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?
3-[5-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine has a molecular weight of 607.10 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine is sourced from PubChem (CID 129185835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).