2-cyclohexyl-1-[2-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone

C26H32N4O — CID 118353245

IUPAC2-cyclohexyl-1-[2-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone
SMILESO=C(CC1CCCCC1)N1C2CCC1C(Cn1ccc3cc(-c4cn[nH]c4)ccc31)C2
InChIInChI=1S/C26H32N4O/c31-26(12-18-4-2-1-3-5-18)30-23-7-9-25(30)21(14-23)17-29-11-10-20-13-19(6-8-24(20)29)22-15-27-28-16-22/h6,8,10-11,13,15-16,18,21,23,25H,1-5,7,9,12,14,17H2,(H,27,28)
InChIKeyAFUQAEYJCLJSPA-UHFFFAOYSA-N
MW416.57 g/mol
LogP5.38
Rot. Bonds5

About 2-cyclohexyl-1-[2-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone

2-cyclohexyl-1-[2-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone (PubChem CID 118353245) has the molecular formula C26H32N4O and a molecular weight of 416.57 g/mol. Its IUPAC name is 2-cyclohexyl-1-[2-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone.

Molecular Properties

Compound Name2-cyclohexyl-1-[2-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone
PubChem CID118353245
Molecular FormulaC26H32N4O
Molecular Weight416.57 g/mol
Exact Mass416.26
IUPAC Name2-cyclohexyl-1-[2-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone
SMILESO=C(CC1CCCCC1)N1C2CCC1C(Cn1ccc3cc(-c4cn[nH]c4)ccc31)C2
InChIInChI=1S/C26H32N4O/c31-26(12-18-4-2-1-3-5-18)30-23-7-9-25(30)21(14-23)17-29-11-10-20-13-19(6-8-24(20)29)22-15-27-28-16-22/h6,8,10-11,13,15-16,18,21,23,25H,1-5,7,9,12,14,17H2,(H,27,28)
InChIKeyAFUQAEYJCLJSPA-UHFFFAOYSA-N
XLogP5.38
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-[2-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone?
The IUPAC name of 2-cyclohexyl-1-[2-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone (CID 118353245) is 2-cyclohexyl-1-[2-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone.
What is the SMILES notation for 2-cyclohexyl-1-[2-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone?
The canonical SMILES for 2-cyclohexyl-1-[2-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone is O=C(CC1CCCCC1)N1C2CCC1C(Cn1ccc3cc(-c4cn[nH]c4)ccc31)C2.
What is the InChIKey of 2-cyclohexyl-1-[2-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone?
The InChIKey is AFUQAEYJCLJSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O/c31-26(12-18-4-2-1-3-5-18)30-23-7-9-25(30)21(14-23)17-29-11-10-20-13-19(6-8-24(20)29)22-15-27-28-16-22/h6,8,10-11,13,15-16,18,21,23,25H,1-5,7,9,12,14,17H2,(H,27,28).
What are the key properties of 2-cyclohexyl-1-[2-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone?
2-cyclohexyl-1-[2-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone has a molecular weight of 416.57 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-[2-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone is sourced from PubChem (CID 118353245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).