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

C23H30N4O — CID 118353226

IUPAC3-methyl-1-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]butan-1-one
SMILESCC(C)CC(=O)N1C2CCC1C(CN1CCc3cc(-c4cn[nH]c4)ccc31)C2
InChIInChI=1S/C23H30N4O/c1-15(2)9-23(28)27-20-4-6-22(27)18(11-20)14-26-8-7-17-10-16(3-5-21(17)26)19-12-24-25-13-19/h3,5,10,12-13,15,18,20,22H,4,6-9,11,14H2,1-2H3,(H,24,25)
InChIKeyOQKMNRDTBSEQCG-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.86
Rot. Bonds5

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

3-methyl-1-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]butan-1-one (PubChem CID 118353226) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is 3-methyl-1-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]butan-1-one
PubChem CID118353226
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name3-methyl-1-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]butan-1-one
SMILESCC(C)CC(=O)N1C2CCC1C(CN1CCc3cc(-c4cn[nH]c4)ccc31)C2
InChIInChI=1S/C23H30N4O/c1-15(2)9-23(28)27-20-4-6-22(27)18(11-20)14-26-8-7-17-10-16(3-5-21(17)26)19-12-24-25-13-19/h3,5,10,12-13,15,18,20,22H,4,6-9,11,14H2,1-2H3,(H,24,25)
InChIKeyOQKMNRDTBSEQCG-UHFFFAOYSA-N
XLogP3.86
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]butan-1-one (CID 118353226) is 3-methyl-1-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]butan-1-one is CC(C)CC(=O)N1C2CCC1C(CN1CCc3cc(-c4cn[nH]c4)ccc31)C2.
What is the InChIKey of 3-methyl-1-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]butan-1-one?
The InChIKey is OQKMNRDTBSEQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O/c1-15(2)9-23(28)27-20-4-6-22(27)18(11-20)14-26-8-7-17-10-16(3-5-21(17)26)19-12-24-25-13-19/h3,5,10,12-13,15,18,20,22H,4,6-9,11,14H2,1-2H3,(H,24,25).
What are the key properties of 3-methyl-1-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]butan-1-one?
3-methyl-1-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]butan-1-one has a molecular weight of 378.52 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]butan-1-one is sourced from PubChem (CID 118353226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).