methyl (2S)-2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]acetate

C26H30N6O2 — CID 67655103

IUPACmethyl (2S)-2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]acetate
SMILESCOC(=O)[C@H](c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIInChI=1S/C26H30N6O2/c1-34-26(33)25(20-6-3-2-4-7-20)31-14-12-30(13-15-31)11-5-8-21-17-27-24-10-9-22(16-23(21)24)32-18-28-29-19-32/h2-4,6-7,9-10,16-19,25,27H,5,8,11-15H2,1H3/t25-/m0/s1
InChIKeyZQZGUKMUSLNLLF-VWLOTQADSA-N
MW458.57 g/mol
LogP3.21
Rot. Bonds8

About methyl (2S)-2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]acetate

methyl (2S)-2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]acetate (PubChem CID 67655103) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is methyl (2S)-2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]acetate
PubChem CID67655103
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Namemethyl (2S)-2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]acetate
SMILESCOC(=O)[C@H](c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIInChI=1S/C26H30N6O2/c1-34-26(33)25(20-6-3-2-4-7-20)31-14-12-30(13-15-31)11-5-8-21-17-27-24-10-9-22(16-23(21)24)32-18-28-29-19-32/h2-4,6-7,9-10,16-19,25,27H,5,8,11-15H2,1H3/t25-/m0/s1
InChIKeyZQZGUKMUSLNLLF-VWLOTQADSA-N
XLogP3.21
TPSA79.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]acetate
CID 10837583
N,N-dimethyl-2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]acetamide
CID 10719202
2,2-difluoro-2-phenyl-1-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethanone
CID 18791180
3-[3-[4-[1-(4-fluorophenyl)-2-methoxyethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 57037506
(2R)-2-phenyl-2-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methylamino]ethanol
CID 10766321
4-[[[(1R)-2-hydroxy-1-phenylethyl]-methylamino]methyl]-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-ol
CID 18665186
3-[3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 10644750
3-[3-[4-benzyl-5-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole;oxalic acid
CID 18791733
3-phenyl-2-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]amino]propan-1-ol
CID 70104878
3-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 10741528
3-[3-(4-benzyl-3-methylpiperazin-1-yl)propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 67690579
3-[3-[4-fluoro-4-[2-(2-methoxyphenyl)ethyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 18794720

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]acetate?
The IUPAC name of methyl (2S)-2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]acetate (CID 67655103) is methyl (2S)-2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl (2S)-2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]acetate?
The canonical SMILES for methyl (2S)-2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]acetate is COC(=O)[C@H](c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1.
What is the InChIKey of methyl (2S)-2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]acetate?
The InChIKey is ZQZGUKMUSLNLLF-VWLOTQADSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-34-26(33)25(20-6-3-2-4-7-20)31-14-12-30(13-15-31)11-5-8-21-17-27-24-10-9-22(16-23(21)24)32-18-28-29-19-32/h2-4,6-7,9-10,16-19,25,27H,5,8,11-15H2,1H3/t25-/m0/s1.
What are the key properties of methyl (2S)-2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]acetate?
methyl (2S)-2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]acetate has a molecular weight of 458.57 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]acetate is sourced from PubChem (CID 67655103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).