1-[(4-chlorophenyl)methyl]-3-(3,3-dimethyl-2-oxobutyl)-3-hydroxyindol-2-one

C21H22ClNO3 — CID 2949587

IUPAC1-[(4-chlorophenyl)methyl]-3-(3,3-dimethyl-2-oxobutyl)-3-hydroxyindol-2-one
SMILESCC(C)(C)C(=O)CC1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C21H22ClNO3/c1-20(2,3)18(24)12-21(26)16-6-4-5-7-17(16)23(19(21)25)13-14-8-10-15(22)11-9-14/h4-11,26H,12-13H2,1-3H3
InChIKeyKYQVLYZGWSWKQG-UHFFFAOYSA-N
MW371.86 g/mol
LogP4.08
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-3-(3,3-dimethyl-2-oxobutyl)-3-hydroxyindol-2-one

1-[(4-chlorophenyl)methyl]-3-(3,3-dimethyl-2-oxobutyl)-3-hydroxyindol-2-one (PubChem CID 2949587) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(3,3-dimethyl-2-oxobutyl)-3-hydroxyindol-2-one.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(3,3-dimethyl-2-oxobutyl)-3-hydroxyindol-2-one
PubChem CID2949587
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(3,3-dimethyl-2-oxobutyl)-3-hydroxyindol-2-one
SMILESCC(C)(C)C(=O)CC1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C21H22ClNO3/c1-20(2,3)18(24)12-21(26)16-6-4-5-7-17(16)23(19(21)25)13-14-8-10-15(22)11-9-14/h4-11,26H,12-13H2,1-3H3
InChIKeyKYQVLYZGWSWKQG-UHFFFAOYSA-N
XLogP4.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(4-chlorophenyl)methyl]-3-(3,3-dimethyl-2-oxobutyl)-3-hydroxyindol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(3,3-dimethyl-2-oxobutyl)-3-hydroxyindol-2-one?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(3,3-dimethyl-2-oxobutyl)-3-hydroxyindol-2-one (CID 2949587) is 1-[(4-chlorophenyl)methyl]-3-(3,3-dimethyl-2-oxobutyl)-3-hydroxyindol-2-one.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(3,3-dimethyl-2-oxobutyl)-3-hydroxyindol-2-one?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(3,3-dimethyl-2-oxobutyl)-3-hydroxyindol-2-one is CC(C)(C)C(=O)CC1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(3,3-dimethyl-2-oxobutyl)-3-hydroxyindol-2-one?
The InChIKey is KYQVLYZGWSWKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO3/c1-20(2,3)18(24)12-21(26)16-6-4-5-7-17(16)23(19(21)25)13-14-8-10-15(22)11-9-14/h4-11,26H,12-13H2,1-3H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(3,3-dimethyl-2-oxobutyl)-3-hydroxyindol-2-one?
1-[(4-chlorophenyl)methyl]-3-(3,3-dimethyl-2-oxobutyl)-3-hydroxyindol-2-one has a molecular weight of 371.86 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-(3,3-dimethyl-2-oxobutyl)-3-hydroxyindol-2-one is sourced from PubChem (CID 2949587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).