1-benzyl-3-(3,3-dimethyl-2-oxobutyl)-3-hydroxyindol-2-one

C21H23NO3 — CID 2955435

IUPAC1-benzyl-3-(3,3-dimethyl-2-oxobutyl)-3-hydroxyindol-2-one
SMILESCC(C)(C)C(=O)CC1(O)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C21H23NO3/c1-20(2,3)18(23)13-21(25)16-11-7-8-12-17(16)22(19(21)24)14-15-9-5-4-6-10-15/h4-12,25H,13-14H2,1-3H3
InChIKeyJLGHIILUKOZHNK-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.43
Rot. Bonds4

About 1-benzyl-3-(3,3-dimethyl-2-oxobutyl)-3-hydroxyindol-2-one

1-benzyl-3-(3,3-dimethyl-2-oxobutyl)-3-hydroxyindol-2-one (PubChem CID 2955435) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-benzyl-3-(3,3-dimethyl-2-oxobutyl)-3-hydroxyindol-2-one.

Molecular Properties

Compound Name1-benzyl-3-(3,3-dimethyl-2-oxobutyl)-3-hydroxyindol-2-one
PubChem CID2955435
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name1-benzyl-3-(3,3-dimethyl-2-oxobutyl)-3-hydroxyindol-2-one
SMILESCC(C)(C)C(=O)CC1(O)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C21H23NO3/c1-20(2,3)18(23)13-21(25)16-11-7-8-12-17(16)22(19(21)24)14-15-9-5-4-6-10-15/h4-12,25H,13-14H2,1-3H3
InChIKeyJLGHIILUKOZHNK-UHFFFAOYSA-N
XLogP3.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3,3-dimethyl-2-oxobutyl)-3-hydroxyindol-2-one?
The IUPAC name of 1-benzyl-3-(3,3-dimethyl-2-oxobutyl)-3-hydroxyindol-2-one (CID 2955435) is 1-benzyl-3-(3,3-dimethyl-2-oxobutyl)-3-hydroxyindol-2-one.
What is the SMILES notation for 1-benzyl-3-(3,3-dimethyl-2-oxobutyl)-3-hydroxyindol-2-one?
The canonical SMILES for 1-benzyl-3-(3,3-dimethyl-2-oxobutyl)-3-hydroxyindol-2-one is CC(C)(C)C(=O)CC1(O)C(=O)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 1-benzyl-3-(3,3-dimethyl-2-oxobutyl)-3-hydroxyindol-2-one?
The InChIKey is JLGHIILUKOZHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-20(2,3)18(23)13-21(25)16-11-7-8-12-17(16)22(19(21)24)14-15-9-5-4-6-10-15/h4-12,25H,13-14H2,1-3H3.
What are the key properties of 1-benzyl-3-(3,3-dimethyl-2-oxobutyl)-3-hydroxyindol-2-one?
1-benzyl-3-(3,3-dimethyl-2-oxobutyl)-3-hydroxyindol-2-one has a molecular weight of 337.42 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3,3-dimethyl-2-oxobutyl)-3-hydroxyindol-2-one is sourced from PubChem (CID 2955435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).