3-methyl-3-[(4-methylphenyl)methyl]-1H-indol-2-one

C17H17NO — CID 126469346

IUPAC3-methyl-3-[(4-methylphenyl)methyl]-1H-indol-2-one
SMILESCc1ccc(CC2(C)C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C17H17NO/c1-12-7-9-13(10-8-12)11-17(2)14-5-3-4-6-15(14)18-16(17)19/h3-10H,11H2,1-2H3,(H,18,19)
InChIKeyBOPUSOIOKKDTGC-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.45
Rot. Bonds2

About 3-methyl-3-[(4-methylphenyl)methyl]-1H-indol-2-one

3-methyl-3-[(4-methylphenyl)methyl]-1H-indol-2-one (PubChem CID 126469346) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-methyl-3-[(4-methylphenyl)methyl]-1H-indol-2-one.

Molecular Properties

Compound Name3-methyl-3-[(4-methylphenyl)methyl]-1H-indol-2-one
PubChem CID126469346
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name3-methyl-3-[(4-methylphenyl)methyl]-1H-indol-2-one
SMILESCc1ccc(CC2(C)C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C17H17NO/c1-12-7-9-13(10-8-12)11-17(2)14-5-3-4-6-15(14)18-16(17)19/h3-10H,11H2,1-2H3,(H,18,19)
InChIKeyBOPUSOIOKKDTGC-UHFFFAOYSA-N
XLogP3.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[(4-methylphenyl)methyl]-1H-indol-2-one?
The IUPAC name of 3-methyl-3-[(4-methylphenyl)methyl]-1H-indol-2-one (CID 126469346) is 3-methyl-3-[(4-methylphenyl)methyl]-1H-indol-2-one.
What is the SMILES notation for 3-methyl-3-[(4-methylphenyl)methyl]-1H-indol-2-one?
The canonical SMILES for 3-methyl-3-[(4-methylphenyl)methyl]-1H-indol-2-one is Cc1ccc(CC2(C)C(=O)Nc3ccccc32)cc1.
What is the InChIKey of 3-methyl-3-[(4-methylphenyl)methyl]-1H-indol-2-one?
The InChIKey is BOPUSOIOKKDTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO/c1-12-7-9-13(10-8-12)11-17(2)14-5-3-4-6-15(14)18-16(17)19/h3-10H,11H2,1-2H3,(H,18,19).
What are the key properties of 3-methyl-3-[(4-methylphenyl)methyl]-1H-indol-2-one?
3-methyl-3-[(4-methylphenyl)methyl]-1H-indol-2-one has a molecular weight of 251.33 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[(4-methylphenyl)methyl]-1H-indol-2-one is sourced from PubChem (CID 126469346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).