N-[3-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]acetamide

C27H33N7O — CID 10814273

IUPACN-[3-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIInChI=1S/C27H33N7O/c1-21(35)31-24-6-2-4-22(16-24)9-11-33-14-12-32(13-15-33)10-3-5-23-18-28-27-8-7-25(17-26(23)27)34-19-29-30-20-34/h2,4,6-8,16-20,28H,3,5,9-15H2,1H3,(H,31,35)
InChIKeyFXQIFPJUNZCNRZ-UHFFFAOYSA-N
MW471.61 g/mol
LogP3.50
Rot. Bonds9

About N-[3-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]acetamide

N-[3-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]acetamide (PubChem CID 10814273) has the molecular formula C27H33N7O and a molecular weight of 471.61 g/mol. Its IUPAC name is N-[3-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]acetamide
PubChem CID10814273
Molecular FormulaC27H33N7O
Molecular Weight471.61 g/mol
Exact Mass471.27
IUPAC NameN-[3-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIInChI=1S/C27H33N7O/c1-21(35)31-24-6-2-4-22(16-24)9-11-33-14-12-32(13-15-33)10-3-5-23-18-28-27-8-7-25(17-26(23)27)34-19-29-30-20-34/h2,4,6-8,16-20,28H,3,5,9-15H2,1H3,(H,31,35)
InChIKeyFXQIFPJUNZCNRZ-UHFFFAOYSA-N
XLogP3.50
TPSA82.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]acetamide?
The IUPAC name of N-[3-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]acetamide (CID 10814273) is N-[3-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]acetamide?
The canonical SMILES for N-[3-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]acetamide is CC(=O)Nc1cccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1.
What is the InChIKey of N-[3-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]acetamide?
The InChIKey is FXQIFPJUNZCNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O/c1-21(35)31-24-6-2-4-22(16-24)9-11-33-14-12-32(13-15-33)10-3-5-23-18-28-27-8-7-25(17-26(23)27)34-19-29-30-20-34/h2,4,6-8,16-20,28H,3,5,9-15H2,1H3,(H,31,35).
What are the key properties of N-[3-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]acetamide?
N-[3-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]acetamide has a molecular weight of 471.61 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]acetamide is sourced from PubChem (CID 10814273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).