3-[3-[4-[1-(4-fluorophenyl)-2-methoxyethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole

C26H31FN6O — CID 57037506

IUPAC3-[3-[4-[1-(4-fluorophenyl)-2-methoxyethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESCOCC(c1ccc(F)cc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIInChI=1S/C26H31FN6O/c1-34-17-26(20-4-6-22(27)7-5-20)32-13-11-31(12-14-32)10-2-3-21-16-28-25-9-8-23(15-24(21)25)33-18-29-30-19-33/h4-9,15-16,18-19,26,28H,2-3,10-14,17H2,1H3
InChIKeyCECOMLJISPADGX-UHFFFAOYSA-N
MW462.57 g/mol
LogP3.83
Rot. Bonds9

About 3-[3-[4-[1-(4-fluorophenyl)-2-methoxyethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole

3-[3-[4-[1-(4-fluorophenyl)-2-methoxyethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole (PubChem CID 57037506) has the molecular formula C26H31FN6O and a molecular weight of 462.57 g/mol. Its IUPAC name is 3-[3-[4-[1-(4-fluorophenyl)-2-methoxyethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole.

Molecular Properties

Compound Name3-[3-[4-[1-(4-fluorophenyl)-2-methoxyethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
PubChem CID57037506
Molecular FormulaC26H31FN6O
Molecular Weight462.57 g/mol
Exact Mass462.25
IUPAC Name3-[3-[4-[1-(4-fluorophenyl)-2-methoxyethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESCOCC(c1ccc(F)cc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIInChI=1S/C26H31FN6O/c1-34-17-26(20-4-6-22(27)7-5-20)32-13-11-31(12-14-32)10-2-3-21-16-28-25-9-8-23(15-24(21)25)33-18-29-30-19-33/h4-9,15-16,18-19,26,28H,2-3,10-14,17H2,1H3
InChIKeyCECOMLJISPADGX-UHFFFAOYSA-N
XLogP3.83
TPSA62.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-[4-[1-(4-fluorophenyl)-2-methoxyethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole with MolForge

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Related Compounds

3-[3-[4-[(4-fluorophenyl)methyl]-4-methoxypiperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 18794724
methyl 2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]acetate
CID 10837583
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
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
3-[3-[4-fluoro-4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 10647181
3-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 10741528
3-[3-[4-fluoro-4-[2-(2-methoxyphenyl)ethyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 18794720
3-[3-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-5-methoxy-1H-indole
CID 72734844
3-[4-(4-fluorophenyl)-6-methoxy-4-piperazin-1-ylhexyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 67594756
4-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]benzonitrile
CID 18975330
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-3-methylpiperazin-1-yl)propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 67690579

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[1-(4-fluorophenyl)-2-methoxyethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The IUPAC name of 3-[3-[4-[1-(4-fluorophenyl)-2-methoxyethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole (CID 57037506) is 3-[3-[4-[1-(4-fluorophenyl)-2-methoxyethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole.
What is the SMILES notation for 3-[3-[4-[1-(4-fluorophenyl)-2-methoxyethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The canonical SMILES for 3-[3-[4-[1-(4-fluorophenyl)-2-methoxyethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole is COCC(c1ccc(F)cc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1.
What is the InChIKey of 3-[3-[4-[1-(4-fluorophenyl)-2-methoxyethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The InChIKey is CECOMLJISPADGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O/c1-34-17-26(20-4-6-22(27)7-5-20)32-13-11-31(12-14-32)10-2-3-21-16-28-25-9-8-23(15-24(21)25)33-18-29-30-19-33/h4-9,15-16,18-19,26,28H,2-3,10-14,17H2,1H3.
What are the key properties of 3-[3-[4-[1-(4-fluorophenyl)-2-methoxyethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
3-[3-[4-[1-(4-fluorophenyl)-2-methoxyethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole has a molecular weight of 462.57 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[1-(4-fluorophenyl)-2-methoxyethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole is sourced from PubChem (CID 57037506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).