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

C26H33N7 — CID 10789399

IUPACN-methyl-2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethanamine
SMILESCNCC(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIInChI=1S/C26H33N7/c1-27-18-26(21-6-3-2-4-7-21)32-14-12-31(13-15-32)11-5-8-22-17-28-25-10-9-23(16-24(22)25)33-19-29-30-20-33/h2-4,6-7,9-10,16-17,19-20,26-28H,5,8,11-15,18H2,1H3
InChIKeyQWIGHXLBCAYGOR-UHFFFAOYSA-N
MW443.60 g/mol
LogP3.26
Rot. Bonds9

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

N-methyl-2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethanamine (PubChem CID 10789399) has the molecular formula C26H33N7 and a molecular weight of 443.60 g/mol. Its IUPAC name is N-methyl-2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethanamine.

Molecular Properties

Compound NameN-methyl-2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethanamine
PubChem CID10789399
Molecular FormulaC26H33N7
Molecular Weight443.60 g/mol
Exact Mass443.28
IUPAC NameN-methyl-2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethanamine
SMILESCNCC(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIInChI=1S/C26H33N7/c1-27-18-26(21-6-3-2-4-7-21)32-14-12-31(13-15-32)11-5-8-22-17-28-25-10-9-23(16-24(22)25)33-19-29-30-20-33/h2-4,6-7,9-10,16-17,19-20,26-28H,5,8,11-15,18H2,1H3
InChIKeyQWIGHXLBCAYGOR-UHFFFAOYSA-N
XLogP3.26
TPSA65.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethanamine?
The IUPAC name of N-methyl-2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethanamine (CID 10789399) is N-methyl-2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethanamine.
What is the SMILES notation for N-methyl-2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethanamine?
The canonical SMILES for N-methyl-2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethanamine is CNCC(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1.
What is the InChIKey of N-methyl-2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethanamine?
The InChIKey is QWIGHXLBCAYGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7/c1-27-18-26(21-6-3-2-4-7-21)32-14-12-31(13-15-32)11-5-8-22-17-28-25-10-9-23(16-24(22)25)33-19-29-30-20-33/h2-4,6-7,9-10,16-17,19-20,26-28H,5,8,11-15,18H2,1H3.
What are the key properties of N-methyl-2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethanamine?
N-methyl-2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethanamine has a molecular weight of 443.60 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethanamine is sourced from PubChem (CID 10789399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).