3-benzyl-3-methyl-5-(1-methylpyrazol-4-yl)-1H-indol-2-one

C20H19N3O — CID 155537652

IUPAC3-benzyl-3-methyl-5-(1-methylpyrazol-4-yl)-1H-indol-2-one
SMILESCn1cc(-c2ccc3c(c2)C(C)(Cc2ccccc2)C(=O)N3)cn1
InChIInChI=1S/C20H19N3O/c1-20(11-14-6-4-3-5-7-14)17-10-15(16-12-21-23(2)13-16)8-9-18(17)22-19(20)24/h3-10,12-13H,11H2,1-2H3,(H,22,24)
InChIKeyPXFSEAGTJRSUCG-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.54
Rot. Bonds3

About 3-benzyl-3-methyl-5-(1-methylpyrazol-4-yl)-1H-indol-2-one

3-benzyl-3-methyl-5-(1-methylpyrazol-4-yl)-1H-indol-2-one (PubChem CID 155537652) has the molecular formula C20H19N3O and a molecular weight of 317.39 g/mol. Its IUPAC name is 3-benzyl-3-methyl-5-(1-methylpyrazol-4-yl)-1H-indol-2-one.

Molecular Properties

Compound Name3-benzyl-3-methyl-5-(1-methylpyrazol-4-yl)-1H-indol-2-one
PubChem CID155537652
Molecular FormulaC20H19N3O
Molecular Weight317.39 g/mol
Exact Mass317.15
IUPAC Name3-benzyl-3-methyl-5-(1-methylpyrazol-4-yl)-1H-indol-2-one
SMILESCn1cc(-c2ccc3c(c2)C(C)(Cc2ccccc2)C(=O)N3)cn1
InChIInChI=1S/C20H19N3O/c1-20(11-14-6-4-3-5-7-14)17-10-15(16-12-21-23(2)13-16)8-9-18(17)22-19(20)24/h3-10,12-13H,11H2,1-2H3,(H,22,24)
InChIKeyPXFSEAGTJRSUCG-UHFFFAOYSA-N
XLogP3.54
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-methyl-5-(1-methylpyrazol-4-yl)-1H-indol-2-one?
The IUPAC name of 3-benzyl-3-methyl-5-(1-methylpyrazol-4-yl)-1H-indol-2-one (CID 155537652) is 3-benzyl-3-methyl-5-(1-methylpyrazol-4-yl)-1H-indol-2-one.
What is the SMILES notation for 3-benzyl-3-methyl-5-(1-methylpyrazol-4-yl)-1H-indol-2-one?
The canonical SMILES for 3-benzyl-3-methyl-5-(1-methylpyrazol-4-yl)-1H-indol-2-one is Cn1cc(-c2ccc3c(c2)C(C)(Cc2ccccc2)C(=O)N3)cn1.
What is the InChIKey of 3-benzyl-3-methyl-5-(1-methylpyrazol-4-yl)-1H-indol-2-one?
The InChIKey is PXFSEAGTJRSUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O/c1-20(11-14-6-4-3-5-7-14)17-10-15(16-12-21-23(2)13-16)8-9-18(17)22-19(20)24/h3-10,12-13H,11H2,1-2H3,(H,22,24).
What are the key properties of 3-benzyl-3-methyl-5-(1-methylpyrazol-4-yl)-1H-indol-2-one?
3-benzyl-3-methyl-5-(1-methylpyrazol-4-yl)-1H-indol-2-one has a molecular weight of 317.39 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-methyl-5-(1-methylpyrazol-4-yl)-1H-indol-2-one is sourced from PubChem (CID 155537652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).