4-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrrolidin-2-one

C22H22N4O — CID 90068376

IUPAC4-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrrolidin-2-one
SMILESO=C1CC(c2ccc(CN3CCc4cc(-c5cn[nH]c5)ccc43)cc2)CN1
InChIInChI=1S/C22H22N4O/c27-22-10-19(11-23-22)16-3-1-15(2-4-16)14-26-8-7-18-9-17(5-6-21(18)26)20-12-24-25-13-20/h1-6,9,12-13,19H,7-8,10-11,14H2,(H,23,27)(H,24,25)
InChIKeyJEGAHWRDJDNARV-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.24
Rot. Bonds4

About 4-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrrolidin-2-one

4-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrrolidin-2-one (PubChem CID 90068376) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 4-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrrolidin-2-one
PubChem CID90068376
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name4-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrrolidin-2-one
SMILESO=C1CC(c2ccc(CN3CCc4cc(-c5cn[nH]c5)ccc43)cc2)CN1
InChIInChI=1S/C22H22N4O/c27-22-10-19(11-23-22)16-3-1-15(2-4-16)14-26-8-7-18-9-17(5-6-21(18)26)20-12-24-25-13-20/h1-6,9,12-13,19H,7-8,10-11,14H2,(H,23,27)(H,24,25)
InChIKeyJEGAHWRDJDNARV-UHFFFAOYSA-N
XLogP3.24
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 4-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrrolidin-2-one (CID 90068376) is 4-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrrolidin-2-one is O=C1CC(c2ccc(CN3CCc4cc(-c5cn[nH]c5)ccc43)cc2)CN1.
What is the InChIKey of 4-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrrolidin-2-one?
The InChIKey is JEGAHWRDJDNARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c27-22-10-19(11-23-22)16-3-1-15(2-4-16)14-26-8-7-18-9-17(5-6-21(18)26)20-12-24-25-13-20/h1-6,9,12-13,19H,7-8,10-11,14H2,(H,23,27)(H,24,25).
What are the key properties of 4-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrrolidin-2-one?
4-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrrolidin-2-one has a molecular weight of 358.45 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 90068376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).