phenyl-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C25H26N4O — CID 118353224

IUPACphenyl-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1ccccc1)N1C2CCC1C(CN1CCc3cc(-c4cn[nH]c4)ccc31)C2
InChIInChI=1S/C25H26N4O/c30-25(17-4-2-1-3-5-17)29-22-7-9-24(29)20(13-22)16-28-11-10-19-12-18(6-8-23(19)28)21-14-26-27-15-21/h1-6,8,12,14-15,20,22,24H,7,9-11,13,16H2,(H,26,27)
InChIKeyZRPKIZAOLMMOQX-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.13
Rot. Bonds4

About phenyl-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

phenyl-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 118353224) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is phenyl-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Namephenyl-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID118353224
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Namephenyl-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1ccccc1)N1C2CCC1C(CN1CCc3cc(-c4cn[nH]c4)ccc31)C2
InChIInChI=1S/C25H26N4O/c30-25(17-4-2-1-3-5-17)29-22-7-9-24(29)20(13-22)16-28-11-10-19-12-18(6-8-23(19)28)21-14-26-27-15-21/h1-6,8,12,14-15,20,22,24H,7,9-11,13,16H2,(H,26,27)
InChIKeyZRPKIZAOLMMOQX-UHFFFAOYSA-N
XLogP4.13
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of phenyl-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of phenyl-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 118353224) is phenyl-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for phenyl-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for phenyl-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is O=C(c1ccccc1)N1C2CCC1C(CN1CCc3cc(-c4cn[nH]c4)ccc31)C2.
What is the InChIKey of phenyl-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is ZRPKIZAOLMMOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O/c30-25(17-4-2-1-3-5-17)29-22-7-9-24(29)20(13-22)16-28-11-10-19-12-18(6-8-23(19)28)21-14-26-27-15-21/h1-6,8,12,14-15,20,22,24H,7,9-11,13,16H2,(H,26,27).
What are the key properties of phenyl-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
phenyl-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 398.51 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 118353224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).