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

C26H31N7O — CID 11798094

IUPACN-[3-[[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIInChI=1S/C26H31N7O/c1-20(34)30-23-6-2-4-21(14-23)17-32-12-10-31(11-13-32)9-3-5-22-16-27-26-8-7-24(15-25(22)26)33-18-28-29-19-33/h2,4,6-8,14-16,18-19,27H,3,5,9-13,17H2,1H3,(H,30,34)
InChIKeyQIBWPYMXHPTSNJ-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.46
Rot. Bonds8

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

N-[3-[[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]methyl]phenyl]acetamide (PubChem CID 11798094) has the molecular formula C26H31N7O and a molecular weight of 457.58 g/mol. Its IUPAC name is N-[3-[[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]methyl]phenyl]acetamide
PubChem CID11798094
Molecular FormulaC26H31N7O
Molecular Weight457.58 g/mol
Exact Mass457.26
IUPAC NameN-[3-[[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIInChI=1S/C26H31N7O/c1-20(34)30-23-6-2-4-21(14-23)17-32-12-10-31(11-13-32)9-3-5-22-16-27-26-8-7-24(15-25(22)26)33-18-28-29-19-33/h2,4,6-8,14-16,18-19,27H,3,5,9-13,17H2,1H3,(H,30,34)
InChIKeyQIBWPYMXHPTSNJ-UHFFFAOYSA-N
XLogP3.46
TPSA82.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]methyl]phenyl]acetamide?
The IUPAC name of N-[3-[[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]methyl]phenyl]acetamide (CID 11798094) is N-[3-[[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]methyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]methyl]phenyl]acetamide?
The canonical SMILES for N-[3-[[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]methyl]phenyl]acetamide is CC(=O)Nc1cccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1.
What is the InChIKey of N-[3-[[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]methyl]phenyl]acetamide?
The InChIKey is QIBWPYMXHPTSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O/c1-20(34)30-23-6-2-4-21(14-23)17-32-12-10-31(11-13-32)9-3-5-22-16-27-26-8-7-24(15-25(22)26)33-18-28-29-19-33/h2,4,6-8,14-16,18-19,27H,3,5,9-13,17H2,1H3,(H,30,34).
What are the key properties of N-[3-[[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]methyl]phenyl]acetamide?
N-[3-[[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]methyl]phenyl]acetamide has a molecular weight of 457.58 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 11798094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).