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

C21H22N4O — CID 75385294

IUPAC1-(2,3-dihydroindol-1-yl)-2-[4-[(5-methyl-1H-pyrazol-4-yl)methylamino]phenyl]ethanone
SMILESCc1[nH]ncc1CNc1ccc(CC(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C21H22N4O/c1-15-18(14-23-24-15)13-22-19-8-6-16(7-9-19)12-21(26)25-11-10-17-4-2-3-5-20(17)25/h2-9,14,22H,10-13H2,1H3,(H,23,24)
InChIKeyLLIFGAURMKHRBL-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.46
Rot. Bonds5

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

1-(2,3-dihydroindol-1-yl)-2-[4-[(5-methyl-1H-pyrazol-4-yl)methylamino]phenyl]ethanone (PubChem CID 75385294) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[4-[(5-methyl-1H-pyrazol-4-yl)methylamino]phenyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-[4-[(5-methyl-1H-pyrazol-4-yl)methylamino]phenyl]ethanone
PubChem CID75385294
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-[4-[(5-methyl-1H-pyrazol-4-yl)methylamino]phenyl]ethanone
SMILESCc1[nH]ncc1CNc1ccc(CC(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C21H22N4O/c1-15-18(14-23-24-15)13-22-19-8-6-16(7-9-19)12-21(26)25-11-10-17-4-2-3-5-20(17)25/h2-9,14,22H,10-13H2,1H3,(H,23,24)
InChIKeyLLIFGAURMKHRBL-UHFFFAOYSA-N
XLogP3.46
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[4-[(5-methyl-1H-pyrazol-4-yl)methylamino]phenyl]ethanone?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[4-[(5-methyl-1H-pyrazol-4-yl)methylamino]phenyl]ethanone (CID 75385294) is 1-(2,3-dihydroindol-1-yl)-2-[4-[(5-methyl-1H-pyrazol-4-yl)methylamino]phenyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-[4-[(5-methyl-1H-pyrazol-4-yl)methylamino]phenyl]ethanone?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-[4-[(5-methyl-1H-pyrazol-4-yl)methylamino]phenyl]ethanone is Cc1[nH]ncc1CNc1ccc(CC(=O)N2CCc3ccccc32)cc1.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[4-[(5-methyl-1H-pyrazol-4-yl)methylamino]phenyl]ethanone?
The InChIKey is LLIFGAURMKHRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-15-18(14-23-24-15)13-22-19-8-6-16(7-9-19)12-21(26)25-11-10-17-4-2-3-5-20(17)25/h2-9,14,22H,10-13H2,1H3,(H,23,24).
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[4-[(5-methyl-1H-pyrazol-4-yl)methylamino]phenyl]ethanone?
1-(2,3-dihydroindol-1-yl)-2-[4-[(5-methyl-1H-pyrazol-4-yl)methylamino]phenyl]ethanone has a molecular weight of 346.43 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-[4-[(5-methyl-1H-pyrazol-4-yl)methylamino]phenyl]ethanone is sourced from PubChem (CID 75385294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).