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

C22H28N4O — CID 118353235

IUPAC2-methyl-1-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one
SMILESCC(C)C(=O)N1C2CCC1C(CN1CCc3cc(-c4cn[nH]c4)ccc31)C2
InChIInChI=1S/C22H28N4O/c1-14(2)22(27)26-19-4-6-21(26)17(10-19)13-25-8-7-16-9-15(3-5-20(16)25)18-11-23-24-12-18/h3,5,9,11-12,14,17,19,21H,4,6-8,10,13H2,1-2H3,(H,23,24)
InChIKeyNDFJDJYCZWGPTL-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.47
Rot. Bonds4

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

2-methyl-1-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one (PubChem CID 118353235) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 2-methyl-1-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one
PubChem CID118353235
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name2-methyl-1-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one
SMILESCC(C)C(=O)N1C2CCC1C(CN1CCc3cc(-c4cn[nH]c4)ccc31)C2
InChIInChI=1S/C22H28N4O/c1-14(2)22(27)26-19-4-6-21(26)17(10-19)13-25-8-7-16-9-15(3-5-20(16)25)18-11-23-24-12-18/h3,5,9,11-12,14,17,19,21H,4,6-8,10,13H2,1-2H3,(H,23,24)
InChIKeyNDFJDJYCZWGPTL-UHFFFAOYSA-N
XLogP3.47
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one (CID 118353235) is 2-methyl-1-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one is CC(C)C(=O)N1C2CCC1C(CN1CCc3cc(-c4cn[nH]c4)ccc31)C2.
What is the InChIKey of 2-methyl-1-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one?
The InChIKey is NDFJDJYCZWGPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O/c1-14(2)22(27)26-19-4-6-21(26)17(10-19)13-25-8-7-16-9-15(3-5-20(16)25)18-11-23-24-12-18/h3,5,9,11-12,14,17,19,21H,4,6-8,10,13H2,1-2H3,(H,23,24).
What are the key properties of 2-methyl-1-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one?
2-methyl-1-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one has a molecular weight of 364.49 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one is sourced from PubChem (CID 118353235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).