methyl 1-[5-(4-benzhydrylpiperazin-1-yl)-4-(1H-indol-2-yl)pentyl]triazole-4-carboxylate

C34H38N6O2 — CID 67647825

IUPACmethyl 1-[5-(4-benzhydrylpiperazin-1-yl)-4-(1H-indol-2-yl)pentyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CCCC(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2cc3ccccc3[nH]2)nn1
InChIInChI=1S/C34H38N6O2/c1-42-34(41)32-25-40(37-36-32)18-10-16-29(31-23-28-15-8-9-17-30(28)35-31)24-38-19-21-39(22-20-38)33(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-9,11-15,17,23,25,29,33,35H,10,16,18-22,24H2,1H3
InChIKeyKWIMEHQLIORPJA-UHFFFAOYSA-N
MW562.72 g/mol
LogP5.52
Rot. Bonds11

About methyl 1-[5-(4-benzhydrylpiperazin-1-yl)-4-(1H-indol-2-yl)pentyl]triazole-4-carboxylate

methyl 1-[5-(4-benzhydrylpiperazin-1-yl)-4-(1H-indol-2-yl)pentyl]triazole-4-carboxylate (PubChem CID 67647825) has the molecular formula C34H38N6O2 and a molecular weight of 562.72 g/mol. Its IUPAC name is methyl 1-[5-(4-benzhydrylpiperazin-1-yl)-4-(1H-indol-2-yl)pentyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-(4-benzhydrylpiperazin-1-yl)-4-(1H-indol-2-yl)pentyl]triazole-4-carboxylate
PubChem CID67647825
Molecular FormulaC34H38N6O2
Molecular Weight562.72 g/mol
Exact Mass562.31
IUPAC Namemethyl 1-[5-(4-benzhydrylpiperazin-1-yl)-4-(1H-indol-2-yl)pentyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CCCC(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2cc3ccccc3[nH]2)nn1
InChIInChI=1S/C34H38N6O2/c1-42-34(41)32-25-40(37-36-32)18-10-16-29(31-23-28-15-8-9-17-30(28)35-31)24-38-19-21-39(22-20-38)33(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-9,11-15,17,23,25,29,33,35H,10,16,18-22,24H2,1H3
InChIKeyKWIMEHQLIORPJA-UHFFFAOYSA-N
XLogP5.52
TPSA79.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.72
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-(4-benzhydrylpiperazin-1-yl)-4-(1H-indol-2-yl)pentyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[5-(4-benzhydrylpiperazin-1-yl)-4-(1H-indol-2-yl)pentyl]triazole-4-carboxylate (CID 67647825) is methyl 1-[5-(4-benzhydrylpiperazin-1-yl)-4-(1H-indol-2-yl)pentyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[5-(4-benzhydrylpiperazin-1-yl)-4-(1H-indol-2-yl)pentyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[5-(4-benzhydrylpiperazin-1-yl)-4-(1H-indol-2-yl)pentyl]triazole-4-carboxylate is COC(=O)c1cn(CCCC(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2cc3ccccc3[nH]2)nn1.
What is the InChIKey of methyl 1-[5-(4-benzhydrylpiperazin-1-yl)-4-(1H-indol-2-yl)pentyl]triazole-4-carboxylate?
The InChIKey is KWIMEHQLIORPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O2/c1-42-34(41)32-25-40(37-36-32)18-10-16-29(31-23-28-15-8-9-17-30(28)35-31)24-38-19-21-39(22-20-38)33(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-9,11-15,17,23,25,29,33,35H,10,16,18-22,24H2,1H3.
What are the key properties of methyl 1-[5-(4-benzhydrylpiperazin-1-yl)-4-(1H-indol-2-yl)pentyl]triazole-4-carboxylate?
methyl 1-[5-(4-benzhydrylpiperazin-1-yl)-4-(1H-indol-2-yl)pentyl]triazole-4-carboxylate has a molecular weight of 562.72 g/mol, XLogP of 5.52, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-(4-benzhydrylpiperazin-1-yl)-4-(1H-indol-2-yl)pentyl]triazole-4-carboxylate is sourced from PubChem (CID 67647825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).