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

C28H32N4O — CID 118353216

IUPAC3-(2-methylphenyl)-1-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one
SMILESCc1ccccc1CCC(=O)N1C2CCC1C(CN1CCc3cc(-c4cn[nH]c4)ccc31)C2
InChIInChI=1S/C28H32N4O/c1-19-4-2-3-5-20(19)7-11-28(33)32-25-8-10-27(32)23(15-25)18-31-13-12-22-14-21(6-9-26(22)31)24-16-29-30-17-24/h2-6,9,14,16-17,23,25,27H,7-8,10-13,15,18H2,1H3,(H,29,30)
InChIKeyOEYJZDRPISXLGJ-UHFFFAOYSA-N
MW440.59 g/mol
LogP4.76
Rot. Bonds6

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

3-(2-methylphenyl)-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 118353216) has the molecular formula C28H32N4O and a molecular weight of 440.59 g/mol. Its IUPAC name is 3-(2-methylphenyl)-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 Name3-(2-methylphenyl)-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 CID118353216
Molecular FormulaC28H32N4O
Molecular Weight440.59 g/mol
Exact Mass440.26
IUPAC Name3-(2-methylphenyl)-1-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one
SMILESCc1ccccc1CCC(=O)N1C2CCC1C(CN1CCc3cc(-c4cn[nH]c4)ccc31)C2
InChIInChI=1S/C28H32N4O/c1-19-4-2-3-5-20(19)7-11-28(33)32-25-8-10-27(32)23(15-25)18-31-13-12-22-14-21(6-9-26(22)31)24-16-29-30-17-24/h2-6,9,14,16-17,23,25,27H,7-8,10-13,15,18H2,1H3,(H,29,30)
InChIKeyOEYJZDRPISXLGJ-UHFFFAOYSA-N
XLogP4.76
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-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 3-(2-methylphenyl)-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 118353216) is 3-(2-methylphenyl)-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 3-(2-methylphenyl)-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 3-(2-methylphenyl)-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 Cc1ccccc1CCC(=O)N1C2CCC1C(CN1CCc3cc(-c4cn[nH]c4)ccc31)C2.
What is the InChIKey of 3-(2-methylphenyl)-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 OEYJZDRPISXLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O/c1-19-4-2-3-5-20(19)7-11-28(33)32-25-8-10-27(32)23(15-25)18-31-13-12-22-14-21(6-9-26(22)31)24-16-29-30-17-24/h2-6,9,14,16-17,23,25,27H,7-8,10-13,15,18H2,1H3,(H,29,30).
What are the key properties of 3-(2-methylphenyl)-1-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one?
3-(2-methylphenyl)-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 440.59 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-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 118353216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).